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Chem-Bioinformatics: Comparative QSAR at the Interface between Chemistry and Biology
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1001/jama.1996.03530250059028openalex-snapshot
Carcinogenicity of Lipid-Lowering Drugs
inferredcites →https://doi.org/10.1002/9780470171912.ch3openalex-snapshot
The Analysis of the Ortho Effect
inferredcites →https://doi.org/10.1002/9780470171912.ch4openalex-snapshot
Quantitative Models of Steric Effects
inferredcites →https://doi.org/10.1002/em.2850150107openalex-snapshot
LUMO Energies and hydrophobicity as determinants of mutagenicity by nitroaromatic compounds in Salmonella typhimurium
inferredcites →https://doi.org/10.1002/em.2850190108openalex-snapshot
Quantitative structure‐activity relationship investigation of the role of hydrophobicity in regulating mutagenicity in the Ames test: 2. Mutagenicity of aromatic and heteroaromatic nitro compounds in Salmonella typhimurium TA100
inferredcites →https://doi.org/10.1002/em.2850200210openalex-snapshot
structure‐activity relationship of genotoxic polycyclic aromatic nitro compounds: Further evidence for the importance of hydrophobicity and molecular orbital energies in genetic toxicity
inferredcites →https://doi.org/10.1002/etc.5620151008openalex-snapshot
STRUCTURE–ACTIVITY RELATIONSHIPS FOR CHLORO- AND NITROPHENOL TOXICITY IN THE POLLEN TUBE GROWTH TEST
inferredcites →https://doi.org/10.1002/etc.5620170103openalex-snapshot
THE ROLE OF LIGAND FLEXIBILITY IN PREDICTING BIOLOGICAL ACTIVITY: STRUCTURE–ACTIVITY RELATIONSHIPS FOR ARYL HYDROCARBON, ESTROGEN, AND ANDROGEN RECEPTOR BINDING AFFINITY
inferredcites →https://doi.org/10.1002/jps.2600590636openalex-snapshot
Role of Hydrophobic Interactions in Enzyme Inhibition by Drugs
inferredcites →https://doi.org/10.1002/jps.2600760902openalex-snapshot
Hydrophobicity and Central Nervous System Agents: On the Principle of Minimal Hydrophobicity in Drug Design
inferredcites →https://doi.org/10.1002/poc.610080803openalex-snapshot
Acidities and homolytic bond dissociation enthalpies of 4‐substituted‐2,6‐di‐tert‐butylphenols
inferredcites →https://doi.org/10.1002/ps.2780060405openalex-snapshot
Structure‐activity relationships in fungitoxicants related to triforine and chloraniformethan. III. A quantitative hansch analysis
inferredcites →https://doi.org/10.1002/ps.2780380102openalex-snapshot
Thiazole carboxanilide fungicides: A new structure—activity relationship for succinate dehydrogenase inhibitors
inferredcites →https://doi.org/10.1002/ps.2780440108openalex-snapshot
1,3,4(2H)‐isoquinolinetrione herbicides: Novel redox mediators of photosystem I
inferredcites →https://doi.org/10.1002/qsar.19890080304openalex-snapshot
QSAR and Binding Model for Inhibition of Rat Liver Catechol‐O‐Methyl‐Transferase by 1,5‐Substituted‐3,4‐Dihydroxybenzenes
inferredcites →https://doi.org/10.1002/qsar.19930120402openalex-snapshot
A QSAR Approach for Estimating the Aquatic Toxicity of Soft Electrophiles [QSAR for Soft Electrophiles]
inferredcites →https://doi.org/10.1002/qua.560360105openalex-snapshot
Correlation of mutagenicity of 1,1‐dimethyl‐3‐(X‐phenyl)‐triazenes with molecular orbital energies and hydrophobicity
inferredcites →https://doi.org/10.1006/taap.1996.0144openalex-snapshot
Influence of the Halogen-Substituent Pattern of Fluoronitrobenzenes on Their Biotransformation and Capacity to Induce Methemoglobinemia
inferredcites →https://doi.org/10.1007/bf01061721openalex-snapshot
Quantitative relationships between structure and pharmacokinetics of beta-adrenoceptor blocking agents in man
inferredcites →https://doi.org/10.1007/s001280000002openalex-snapshot
Prediction and QSAR Analysis of Toxicity to Photobacterium phosphoreum for a Group of Heterocyclic Nitrogen Compounds
inferredcites →https://doi.org/10.1007/s001289900309openalex-snapshot
QSAR Study of the Toxicity of Nitrobenzenes to River Bacteria and Photobacterium phosphoreum
inferredcites →https://doi.org/10.1016/0006-2952(91)90456-fopenalex-snapshot
Biochemical and pharmacological interactions between nitroglycerin and thiols
inferredcites →https://doi.org/10.1016/0009-2797(96)03699-xopenalex-snapshot
Comparative MO-QSAR studies in various species including man
inferredcites →https://doi.org/10.1016/0027-5107(91)90037-oopenalex-snapshot
About the mutagenicity of chlorine-substituted furanones and halopropenals. A QSAR study using molecular orbital indices
inferredcites →https://doi.org/10.1016/0027-5107(92)90179-6openalex-snapshot
The induction of mitotic chromosome malsegregation in Aspergillus nidulans. quantitative structure activity relationship (QSAR) analysis with chlorinated aliphatic hydrocarbons
inferredcites →https://doi.org/10.1016/0027-5107(92)90185-5openalex-snapshot
Structural and electronic properties of MX compounds related to TA100 mutagenicity. A semi-empirical molecular orbital QSAR study
inferredcites →https://doi.org/10.1016/0027-5107(93)90016-9openalex-snapshot
On the mutagenicity of MX compounds
inferredcites →https://doi.org/10.1016/0045-6535(93)90024-yopenalex-snapshot
Quantitative structure-activity relationships—Relationship between toxicity of organic chemicals to fish and to photobacterium phosphoreum
inferredcites →https://doi.org/10.1016/0045-6535(96)00067-7openalex-snapshot
Effects of substituted anilines and phenols on root elongation of cabbage seed
inferredcites →https://doi.org/10.1016/0160-9327(86)90116-xopenalex-snapshot
Molecular connectivity in structure-activity analysis
inferredcites →https://doi.org/10.1016/0165-1218(93)90027-bopenalex-snapshot
ortho-Substituent effects on the in vitro and in vivo genotoxicity of benzidine derivatives
inferredcites →https://doi.org/10.1016/0165-6147(91)90535-zopenalex-snapshot
Comprehensive medicinal chemistry
inferredcites →https://doi.org/10.1016/0166-1280(94)80202-5openalex-snapshot
QSAR approach to molecular mutagenicity
inferredcites →https://doi.org/10.1016/s0014-5793(98)00456-6openalex-snapshot
Quantitative structure activity relationships for the conversion of nitrobenzimidazolones and nitrobenzimidazoles by DT‐diaphorase: implications for the kinetic mechanism
inferredcites →https://doi.org/10.1016/s0021-9258(18)62221-5openalex-snapshot
Acetyl-Coenzyme A: Arylamine N-Acetyltransferase
inferredcites →https://doi.org/10.1016/s0021-9258(18)66242-8openalex-snapshot
HYDROLYSIS OF N-ACYL DERIVATIVES OF ALANINE AND PHENYLALANINE BY ACYLASE I AND CARBOXYPEPTIDASE
inferredcites →https://doi.org/10.1016/s0021-9258(19)37092-9openalex-snapshot
Prostaglandin H synthase kinetics. The effect of substituted phenols on cyclooxygenase activity and the substituent effect on phenolic peroxidatic activity.
inferredcites →https://doi.org/10.1016/s0022-2836(65)80285-6openalex-snapshot
On the nature of allosteric transitions: A plausible model
inferredcites →https://doi.org/10.1016/s0040-4020(99)00762-0openalex-snapshot
Mononuclear heterocyclic rearrangements. Part 16. Kinetic study of the rearrangement of some ortho-substituted Z-phenylhydrazones of 3-benzoyl-5-phenyl-1,2,4-oxadiazole into 2-aryl-4-benzoylamino-5-phenyl-1,2,3-triazoles in dioxane-water and in benzene
inferredcites →https://doi.org/10.1016/s0045-6535(98)00503-7openalex-snapshot
Frontier orbital energies, hydrophobicity and steric factors as physical qsar descriptors of molecular mutagenicity. A review with a case study: MX compounds
inferredcites →https://doi.org/10.1016/s0090-6980(80)80040-2openalex-snapshot
Structure-activity relationships for inhibition of prostaglandin cyclooxygenase by phenolic compounds
inferredcites →https://doi.org/10.1016/s0167-4838(99)00199-5openalex-snapshot
Differential substrate behaviour of phenol and aniline derivatives during conversion by horseradish peroxidase
inferredcites →https://doi.org/10.1016/s0378-5173(00)00498-1openalex-snapshot
Combination of molecular modeling and quantitative structure–activity relationship analysis in the study of antimycobacterial activity of pyridine derivatives
inferredcites →https://doi.org/10.1016/s0891-5849(98)00324-4openalex-snapshot
Molecular orbital theory applied to the study of nonsteroidal anti-inflammatory drug efficiency
inferredcites →https://doi.org/10.1016/s0896-6273(00)80616-9openalex-snapshot
Allosteric Receptors after 30 Years
inferredcites →https://doi.org/10.1016/s0960-894x(00)00389-9openalex-snapshot
Substituted 2-aminopyridines as inhibitors of nitric oxide synthases
inferredcites →https://doi.org/10.1016/s0968-0896(00)00248-0openalex-snapshot
Searching for allosteric effects via QSARs
inferredcites →https://doi.org/10.1016/s0968-0896(98)00078-9openalex-snapshot
Synthetic analogues of TNP-470 and ovalicin reveal a common molecular basis for inhibition of angiogenesis and immunosuppression
inferredcites →https://doi.org/10.1021/ar00028a003openalex-snapshot
Quantitative structure-activity relationships and the unnamed science
inferredcites →https://doi.org/10.1021/ar00132a003openalex-snapshot
Molecular graphics and QSAR in the study of enzyme-ligand interactions. On the definition of bioreceptors
inferredcites →https://doi.org/10.1021/bi00431a016openalex-snapshot
Oxidation of substituted N,N-dimethylanilines by cytochrome P-450: estimation of the effective oxidation-reduction potential of cytochrome P-450
inferredcites →https://doi.org/10.1021/bi00865a047openalex-snapshot
Comparison of Experimental Binding Data and Theoretical Models in Proteins Containing Subunits *
inferredcites →https://doi.org/10.1021/bi952971aopenalex-snapshot
Oxidation of Phenols, Anilines, and Benzenethiols by Fungal Laccases: Correlation between Activity and Redox Potentials as Well as Halide Inhibition
inferredcites →https://doi.org/10.1021/bk-1995-0606openalex-snapshot
Classical and Three-Dimensional QSAR in Agrochemistry
inferredcites →https://doi.org/10.1021/bk-1995-0606.ch019openalex-snapshot
Comparative QSAR: Understanding Hydrophobic Interactions
inferredcites →https://doi.org/10.1021/c160053a002openalex-snapshot
Computerized Management of Structure-Activity Data. I. Multivariate Analysis of Biological Data
inferredcites →https://doi.org/10.1021/c160053a003openalex-snapshot
Computerized Management of Structure-Activity Data. II. Decoding and Searching Branching Chains and Multiplied Groups Coded in WLN
inferredcites →https://doi.org/10.1021/c160053a004openalex-snapshot
Computerized Management of Structure-Activity Data. III. Computerized Decoding and Manipulation of Ring Structures Coded in WLN
inferredcites →https://doi.org/10.1021/ci00057a005openalex-snapshot
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
inferredcites →https://doi.org/10.1021/ci00062a008openalex-snapshot
SMILES. 2. Algorithm for generation of unique SMILES notation
inferredcites →https://doi.org/10.1021/ci9800965openalex-snapshot
Response-Surface Analyses for Toxicity to Tetrahymena pyriformis: Reactive Carbonyl-Containing Aliphatic Chemicals
inferredcites →https://doi.org/10.1021/ci990010nopenalex-snapshot
Applications of Genetic Algorithms on the Structure−Activity Relationship Analysis of Some Cinnamamides
inferredcites →https://doi.org/10.1021/cr0000067openalex-snapshot
Chem-Bioinformatics and QSAR: A Review of QSAR Lacking Positive Hydrophobic Terms
inferredcites →https://doi.org/10.1021/cr00002a004openalex-snapshot
A survey of Hammett substituent constants and resonance and field parameters
inferredcites →https://doi.org/10.1021/cr00020a001openalex-snapshot
Calculating log Poct from structures
inferredcites →https://doi.org/10.1021/cr60165a003openalex-snapshot
A Reëxamination of the Hammett Equation.
inferredcites →https://doi.org/10.1021/cr60274a001openalex-snapshot
Partition coefficients and their uses
inferredcites →https://doi.org/10.1021/cr9400976openalex-snapshot
Comparative QSAR: Toward a Deeper Understanding of Chemicobiological Interactions
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/cr9601021openalex-snapshot
Comparative QSAR: Radical Reactions of Benzene Derivatives in Chemistry and Biology
inferredcites →https://doi.org/10.1021/cr9703358openalex-snapshot
Comparative Quantitative Structure−Activity Relationship Studies on Anti-HIV Drugs
inferredcites →https://doi.org/10.1021/cr980018gopenalex-snapshot
Comparative QSAR Analysis of Estrogen Receptor Ligands
inferredcites →https://doi.org/10.1021/cr9900984openalex-snapshot
Over Four Hundred Million Characters Served: 99 Volumes, 2567 Articles, 85623 Pages, and More Than 85 Million Words
inferredcites →https://doi.org/10.1021/es50001a011openalex-snapshot
Reductive Dissolution of Manganese(III/Iv) Oxides by Substituted Phenols
inferredcites →https://doi.org/10.1021/ic50086a053openalex-snapshot
Formation constants of substituted pyridine complexes of cadmium(II) and mercury(II) .alpha.,.beta.,.gamma.,.delta.-tetraphenylporphin. Hammett .rho. as a measure of cation polarizing ability
inferredcites →https://doi.org/10.1021/j100312a025openalex-snapshot
One-electron reduction of nitrobenzenes by hydroxyl and hydrogen radical adducts to 6-methyluracil and 6-methylisocytosine via electron transfer and addition/elimination: effect of substituents on rates and activation parameters for formation and heterolysis of nitroxyl-type tetrahedral…
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/ja00334a015openalex-snapshot
One-electron reduction of nitrobenzenes by .alpha.-hydroxyalkyl radicals via addition/elimination. An example of an organic inner-sphere electron-transfer reaction
inferredcites →https://doi.org/10.1021/ja00343a024openalex-snapshot
Substituent effects on benzyl radical ESR hyperfine coupling constants. The .sigma..alpha..cntdot. scale based upon spin delocalization
inferredcites →https://doi.org/10.1021/ja00370a042openalex-snapshot
Evaluation of addition rates of thiyl radicals to vinyl monomers by flash photolysis. 5. Polar effects in addition reactions of benzenethiyl radicals to substituted styrenes and .alpha.-methylstyrenes determined by flash photolysis
inferredcites →https://doi.org/10.1021/ja00904a038openalex-snapshot
Studies on the Mechanism of the Elbs Peroxydisulfate Oxidation
inferredcites →https://doi.org/10.1021/ja01077a028openalex-snapshot
A New Substituent Constant, π, Derived from Partition Coefficients
inferredcites →https://doi.org/10.1021/ja01148a084openalex-snapshot
Substituent Effects in the Acid and Base Hydrolyses of Aromatic Amides1
inferredcites →https://doi.org/10.1021/jm00169a021openalex-snapshot
Chalcones: a new class of antimitotic agents
inferredcites →https://doi.org/10.1021/jm00177a020openalex-snapshot
Structure-taste relationship of perillartine and nitro- and cyanoaniline derivatives
inferredcites →https://doi.org/10.1021/jm00221a013openalex-snapshot
Quantitative structure-activity relationship of chymotrypsin-ligand interactions
inferredcites →https://doi.org/10.1021/jm00269a004openalex-snapshot
Strategy in drug design. Cluster anlysis as an aid in the selection of substituents
inferredcites →https://doi.org/10.1021/jm00291a600openalex-snapshot
Influence of Hydrophobic Character on the Relative Rate of Oxidation of Drugs by Rat Liver Microsomes
inferredcites →https://doi.org/10.1021/jm00293a016openalex-snapshot
Molecular orbital calculations on coumarins and the induction of drug-metabolizing enzymes
inferredcites →https://doi.org/10.1021/jm00328a038openalex-snapshot
The Relationship between Structure and Anticonvulsant Activity in a Series of Benzenesulfonamides
inferredcites →https://doi.org/10.1021/jm00349a003openalex-snapshot
Comparison of the inhibition of Escherichia coli and Lactobacillus casei dihydrofolate reductase by 2,4-diamino-5-(substituted-benzyl)pyrimidines: quantitative structure-activity relationships, x-ray crystallography, and computer graphics in structure-activity analysis
inferredcites →https://doi.org/10.1021/jm00371a026openalex-snapshot
Mitomycin C analogs with aryl substituents on the 7-amino group
inferredcites →https://doi.org/10.1021/jm00375a010openalex-snapshot
Synthesis and antiarrhythmic activity of new 1-[1-[2-[3-{alkylamino}-2-hydroxypropoxy]phenyl]vinyl]-1H-imidazoles and related compounds
inferredcites →https://doi.org/10.1021/jm00386a012openalex-snapshot
Synthesis, biological evaluation, and quantitative structure-activity relationship analysis of 2-hydroxy-1H-isoindolediones as new cytostatic agents
inferredcites →https://doi.org/10.1021/jm950721mopenalex-snapshot
Aryl 1-But-3-ynyl-4-phenyl-1,2,3,6-tetrahydropyridines as Potential Antipsychotic Agents: Synthesis and Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm9603328openalex-snapshot
Structural Modifications of Thalidomide Produce Analogs with Enhanced Tumor Necrosis Factor Inhibitory Activity
inferredcites →https://doi.org/10.1021/jm970799yopenalex-snapshot
Allosteric Interactions of Quaternary Strychnine and Brucine Derivatives with Muscarinic Acetylcholine Receptors
inferredcites →https://doi.org/10.1021/jm980260fopenalex-snapshot
5-Alkyl-2-(alkylthio)-6-(2,6-dihalophenylmethyl)-3,4-dihydropyrimidin-4(3H)-ones: Novel Potent and Selective Dihydro-alkoxy-benzyl-oxopyrimidine Derivatives
inferredcites →https://doi.org/10.1021/jm990002yopenalex-snapshot
Phenyl β-Methoxyacrylates: A New Antimalarial Pharmacophore
inferredcites →https://doi.org/10.1021/jo00048a048openalex-snapshot
A self-consistent and cross-checked scale of spin-delocalization substituent constants, the .sigma.JJ.bul. scale
inferredcites →https://doi.org/10.1021/jo00192a018openalex-snapshot
Reactivities of acylperoxy radicals in the photoreaction of .alpha.-diketones and oxygen
inferredcites →https://doi.org/10.1021/jo00391a015openalex-snapshot
Methylenecyclopropane rearrangement as a probe for free radical substituent effects. .sigma..bul. Values for commonly encountered conjugating and organometallic groups
inferredcites →https://doi.org/10.1021/jo00949a001openalex-snapshot
Nature and composition of Taft-Hancock steric constants
inferredcites →https://doi.org/10.1021/jo01032a058openalex-snapshot
Solvent Effects in Quantitative Structure—Reactivity Correlations of Esters
inferredcites →https://doi.org/10.1021/jo01258a075openalex-snapshot
Application of the Hammett equation to nonaromatic unsaturated systems. VII. Heterovinylene sets
inferredcites →https://doi.org/10.1021/jo961039iopenalex-snapshot
Bond Dissociation Energies of O−H Bonds in Substituted Phenols from Equilibration Studies
inferredcites →https://doi.org/10.1021/tx00038a021openalex-snapshot
Hemoglobin Binding of Nitroarenes and Quantitative Structure-Activity Relationships
inferredcites →https://doi.org/10.1021/tx00041a002openalex-snapshot
Molecular Orbital-Based Quantitative Structure-Activity Relationship for the Cytochrome P450-Catalyzed 4-Hydroxylation of Halogenated Anilines
inferredcites →https://doi.org/10.1021/tx9901635openalex-snapshot
Quantitative Structure−Activity Analysis of the Algae Toxicity of Nitroaromatic Compounds
inferredcites →https://doi.org/10.1023/a:1008762321231openalex-snapshot
Role of hydrophobic effects in mechanistic QSAR
inferredcites →https://doi.org/10.1038/194178b0openalex-snapshot
Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
inferredcites →https://doi.org/10.1038/211075a0openalex-snapshot
Dependence of Relative Sweetness on Hydrophobic Bonding
inferredcites →https://doi.org/10.1038/221537a0openalex-snapshot
Structure–Activity Relationships of One-Ring Psychotomimetics
inferredcites →https://doi.org/10.1039/a801684dopenalex-snapshot
Molecular orbital parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells
inferredcites →https://doi.org/10.1039/a905764aopenalex-snapshot
On the toxicity of phenols to fast growing cells. A QSAR model for a radical-based toxicity
inferredcites →https://doi.org/10.1039/b010085oopenalex-snapshot
Comparative QSAR and radical toxicology: the aromatic CH2OH moiety
inferredcites →https://doi.org/10.1039/jr9640003370openalex-snapshot
638. The separation of polar and steric effects. Part IV. The kinetics of the alkaline hydrolysis of methyl arylaliphatic carboxylates, and the ionization of arylaliphatic carboxylic acids
inferredcites →https://doi.org/10.1039/p29880001537openalex-snapshot
Kinetics and mechanism of reactions between 2-phenylethyl benzenesulphonates and anilines in methanol
inferredcites →https://doi.org/10.1046/j.1432-1327.1998.2570092.xopenalex-snapshot
Quantitative structure/activity relationship for the rate of conversion of C4−substituted catechols by catechol‐1,2‐dioxygenase from Pseudomonas putida (arvilla) C1
inferredcites →https://doi.org/10.1073/pnas.54.1.258openalex-snapshot
A relationship between the hallucinogenic activity of drugs and their electronic configuration.
inferredcites →https://doi.org/10.1080/00021369.1974.10861357openalex-snapshot
Physicochemical Parameters for Structure-Activity-Studies of Substituted Phenyl N-Methylcarbamates
inferredcites →https://doi.org/10.1080/02772249509358237openalex-snapshot
Predicting toxicities of substituted aromatic hydrocarbons to fish by toxicities toDaphnia MagnaorPhotobacterium Phosphoreum1
inferredcites →https://doi.org/10.1080/10629369508233991openalex-snapshot
Structure-Toxicity Relationships For Alkanones and Alkenones
inferredcites →https://doi.org/10.1111/j.1432-1033.1976.tb10588.xopenalex-snapshot
Substituent Effect on the Oxidation of Phenols and Aromatic Amines by Horseradish Peroxidase Compound I
inferredcites →https://doi.org/10.1111/j.2042-7158.1983.tb02877.xopenalex-snapshot
Inhibition of prostaglandin E2 release by salicylates, benzoates and phenols: a quantitative structure-activity study
inferredcites →https://doi.org/10.1111/j.2042-7158.1993.tb05551.xopenalex-snapshot
Effects of Isoquinolinesulphonamide Compounds on Multidrug-resistant P388 Cells
inferredcites →https://doi.org/10.1139/v61-202openalex-snapshot
THE KINETICS OF REACTION OF 2,2-DIPHENYL-1-PICRYLHYDRAZYL WITH PHENOLS
inferredcites →https://doi.org/10.1177/096032718500400307openalex-snapshot
Ferguson's Principle and the Prediction of Fatal Drug Levels in Blood
inferredcites →https://doi.org/10.1246/bcsj.44.1945openalex-snapshot
Relative Reactivities in the Addition of Free Trichloromethyl Radicals to Substituted Styrenes. An Attempt to Separate Polar and Resonance Effects
inferredcites →https://doi.org/10.1246/bcsj.60.2163openalex-snapshot
Kinetic Studies of Antioxidant Activity of New Tocopherol Model Compounds in Solution
inferredcites →https://doi.org/10.1248/cpb.18.191openalex-snapshot
Biological Activities of Drugs. IX. Structure-Activity Relationship of Sulfonamide Carbonic Anhydrase Inhibitors.
inferredcites →https://doi.org/10.1248/cpb.20.1114openalex-snapshot
Structure-Activity Relationship in the Taste Effect of Ribonucleotide Derivatives
inferredcites →https://doi.org/10.1248/cpb.26.1713openalex-snapshot
Susceptibility of aromatic nitro compounds to xanthine oxidase-catalyzed reduction.
inferredcites →https://doi.org/10.1248/cpb.33.2821openalex-snapshot
Structure-activity relationship for antibacterial action of phenolic and aromatic nitro compounds. An attempt at systematic identification of new antibacterial agents.
inferredcites →https://doi.org/10.3109/00498259109039459openalex-snapshot
Human liver sulphotransferase and UDP-glucuronosyltransferase: Structure-activity relationship for phenolic substrates
inferredcites →https://doi.org/10.3109/03602539709002243openalex-snapshot
Nitrosamine Carcinogenesis: Rodent Assays, Quantitative Structure-Activity Relationships, and Human Risk Assessment
inferredcites →https://doi.org/10.3109/10408448909037471openalex-snapshot
Toward A Quantitative Comparative Toxicology of Organic Compounds
inferredcites →https://doi.org/10.7164/antibiotics.46.1859openalex-snapshot
In vitro and ex vivo free radical scavenging activities of carazostatin, carbazomycin B and their derivatives.
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471238961.sustmetz.a01openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/0471266949.bmc001.pub2openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781118131411.ch4openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527618279.ch44bopenalex-snapshot
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inferred← citeshttps://doi.org/10.1002/aoc.3712openalex-snapshot
Review: Quantitative structure–activity/property relationships as related to organotin chemistry
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/bkcs.10039openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cbic.200400094openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cem.1056openalex-snapshot
An alignment‐free methodology for modelling field‐based 3D‐structure activity relationships using inductive logic programming
inferred← citeshttps://doi.org/10.1002/chem.201404988openalex-snapshot
Experimental and Computational Evidence for the Mechanism of Intradiol Catechol Dioxygenation by Non‐Heme Iron(III) Complexes
inferred← citeshttps://doi.org/10.1002/chin.200221295openalex-snapshot
ChemInform Abstract: Chem‐Bioinformatics: Comparative QSAR at the Interface Between Chemistry and Biology
inferred← citeshttps://doi.org/10.1002/cmdc.200700278openalex-snapshot
Taxane Analogues against Breast Cancer: A Quantitative Structure–Activity Relationship Study
inferred← citeshttps://doi.org/10.1002/cmdc.201100510openalex-snapshot
Discovery of 2‐(2‐Benzoxazoyl amino)‐4‐Aryl‐5‐Cyanopyrimidine as Negative Allosteric Modulators (NAMs) of Metabotropic Glutamate Receptor 5 (mGlu5): From an Artificial Neural Network Virtual Screen to an In Vivo Tool Compound
inferred← citeshttps://doi.org/10.1002/em.20355openalex-snapshot
Mechanistic QSAR of aromatic amines: New models for discriminating between homocyclic mutagens and nonmutagens, and validation of models for carcinogens
inferred← citeshttps://doi.org/10.1002/em.20683openalex-snapshot
Flexible use of qsar models in predictive toxicology: A case study on aromatic amines
inferred← citeshttps://doi.org/10.1002/jcc.20666openalex-snapshot
Validation of critical points in the electron density as descriptors by building quantitative structure–property relationships for the atomic polar tensor
inferred← citeshttps://doi.org/10.1002/jcc.21198openalex-snapshot
Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors
inferred← citeshttps://doi.org/10.1002/jps.20438openalex-snapshot
General Linearized Biexponential Model for QSAR Data Showing Bilinear-Type Distribution
inferred← citeshttps://doi.org/10.1002/jps.21087openalex-snapshot
Investigation of DNA‐Binding Properties of Organic Molecules Using Quantitative Structure‐Activity Relationship (QSAR) Models
inferred← citeshttps://doi.org/10.1002/jssc.201500443openalex-snapshot
Simultaneous determination of four trace estrogens in feces, leachate, tap and groundwater using solid–liquid extraction/auto solid‐phase extraction and high‐performance liquid chromatography with fluorescence detection
inferred← citeshttps://doi.org/10.1002/marc.200300146openalex-snapshot
High‐Throughput Experimentation in Organic Coating and Thin Film Research: State‐of‐the‐Art and Future Perspectives
inferred← citeshttps://doi.org/10.1002/med.20019openalex-snapshot
QT prolongation through hERG K+ channel blockade: Current knowledge and strategies for the early prediction during drug development
inferred← citeshttps://doi.org/10.1002/minf.201100029openalex-snapshot
Molecular Docking Guided Comparative GFA, G/PLS, SVM and ANN Models of Structurally Diverse Dual Binding Site Acetylcholinesterase Inhibitors
inferred← citeshttps://doi.org/10.1002/minf.201300180openalex-snapshot
Global Performance and Trend of QSAR/QSPR Research: A Bibliometric Analysis
inferred← citeshttps://doi.org/10.1002/poc.1910openalex-snapshot
Difference between 1H NMR signals of primary amide protons as a simple spectral index of the amide intramolecular hydrogen bond strength
inferred← citeshttps://doi.org/10.1002/pola.29458openalex-snapshot
Structure–property relationship of phenoxyimine ligands/metal chloride initiating systems for controlled cationic polymerizations of alkyl vinyl ethers
inferred← citeshttps://doi.org/10.1002/prot.22543openalex-snapshot
gCOMBINE: A graphical user interface to perform structure‐based comparative binding energy (COMBINE) analysis on a set of ligand‐receptor complexes
inferred← citeshttps://doi.org/10.1002/qsar.200530146openalex-snapshot
An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds Towards Tetrahymena Pyriformis
inferred← citeshttps://doi.org/10.1002/qua.26097openalex-snapshot
Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors
inferred← citeshttps://doi.org/10.1007/7081_2007_059openalex-snapshot
Cytotoxicity of Heterocyclic Compounds against Various Cancer Cells: A Quantitative Structure–Activity Relationship Study
inferred← citeshttps://doi.org/10.1007/7081_2007_060openalex-snapshot
Quantitative Structure–Activity Relationships of Heterocyclic Topoisomerase I and II Inhibitors
inferred← citeshttps://doi.org/10.1007/7653_2015_58openalex-snapshot
Understanding Water and Its Many Roles in Biological Structure: Ways to Exploit a Resource for Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-0-387-73163-6_3openalex-snapshot
Parameters for Carbamate Pesticide QSAR and PBPK/PD Models for Human Risk Assessment
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_27openalex-snapshot
Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_19openalex-snapshot
Ligand-Based Approaches to In Silico Pharmacology
inferred← citeshttps://doi.org/10.1007/978-1-62703-059-5_4openalex-snapshot
Mutagenicity, Carcinogenicity, and Other End points
inferred← citeshttps://doi.org/10.1007/978-3-030-11479-4_8openalex-snapshot
Deep Molecular Representation in Cheminformatics
inferred← citeshttps://doi.org/10.1007/978-3-0348-0364-9_5openalex-snapshot
Hydroxamic Acids as Matrix Metalloproteinase Inhibitors
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_1openalex-snapshot
Towards the Revival of Interpretable QSAR Models
inferred← citeshttps://doi.org/10.1007/978-3-319-75732-2_2openalex-snapshot
Ligand-Based Approach for In-silico Drug Designing
inferred← citeshttps://doi.org/10.1007/978-3-642-19922-6_10openalex-snapshot
Therapeutic Potential of N-Type Voltage-Gated Ca2+ Channel
inferred← citeshttps://doi.org/10.1007/978-94-017-0267-6_2openalex-snapshot
Molecular Modeling in Drug Design
inferred← citeshttps://doi.org/10.1007/978-94-017-9245-5_14openalex-snapshot
Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Current Databases, Methods and Applications
inferred← citeshttps://doi.org/10.1007/978-981-97-1912-9_15openalex-snapshot
Biostatistical Investigation Using Docking Mechanism and Its Database to Investigate Drug Design, Drug Discovery, Drug Metabolism and Prediction Via Drug–Drug Interactions
inferred← citeshttps://doi.org/10.1007/bf02704362openalex-snapshot
Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift
inferred← citeshttps://doi.org/10.1007/s00214-006-0203-4openalex-snapshot
Computational approaches to shed light on molecular mechanisms in biological processes
inferred← citeshttps://doi.org/10.1007/s00726-010-0741-xopenalex-snapshot
Novel amino acids indices based on quantum topological molecular similarity and their application to QSAR study of peptides
inferred← citeshttps://doi.org/10.1007/s00726-019-02761-yopenalex-snapshot
Quantitative sequence-activity modeling of ACE peptide originated from milk using ACC–QTMS amino acid indices
inferred← citeshttps://doi.org/10.1007/s00894-012-1441-0openalex-snapshot
Iterative experimental and virtual high-throughput screening identifies metabotropic glutamate receptor subtype 4 positive allosteric modulators
inferred← citeshttps://doi.org/10.1007/s10822-004-4060-8openalex-snapshot
An automated PLS search for biologically relevant QSAR descriptors
inferred← citeshttps://doi.org/10.1007/s10822-006-9101-zopenalex-snapshot
Comparative QSAR studies on PAMPA/modified PAMPA for high throughput profiling of drug absorption potential with respect to Caco-2 cells and human intestinal absorption
inferred← citeshttps://doi.org/10.1007/s10822-011-9450-0openalex-snapshot
In memoriam Professor Corwin Hansch: birth pangs of QSAR before 1961
inferred← citeshttps://doi.org/10.1007/s10822-021-00377-7openalex-snapshot
Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein–ligand interactions and quantitative structure–activity relationship studies
inferred← citeshttps://doi.org/10.1007/s11030-017-9789-9openalex-snapshot
An integrated QSAR modeling approach to explore the structure–property and selectivity relationships of N-benzoyl-l-biphenylalanines as integrin antagonists
inferred← citeshttps://doi.org/10.1007/s11030-021-10365-6openalex-snapshot
Outliers in SAR and QSAR: 4. effects of allosteric protein–ligand interactions on the classical quantitative structure–activity relationships
inferred← citeshttps://doi.org/10.1007/s12039-007-0061-1openalex-snapshot
An atom counting and electrophilicity based QSTR approach
inferred← citeshttps://doi.org/10.1007/s13530-020-00056-4openalex-snapshot
In silico prediction of toxicity and its applications for chemicals at work
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00242-xopenalex-snapshot
Quantitative Structure–Activity Relationship – A Historical Perspective and the Future
inferred← citeshttps://doi.org/10.1016/b978-0-12-804667-8.00005-5openalex-snapshot
In Silico Approaches for Predictive Toxicology
inferred← citeshttps://doi.org/10.1016/b978-0-12-809252-1.00008-0openalex-snapshot
Emerging Computational Methods for Predicting Chemically Induced Mutagenicity
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20189-1openalex-snapshot
Chemoinformatics: From Chemical Art to Chemistry in Silico
inferred← citeshttps://doi.org/10.1016/b978-0-323-85713-0.00020-7openalex-snapshot
Development of quantitative structure–activity relationship models based on electrophilicity index: a conceptual DFT-based descriptor
inferred← citeshttps://doi.org/10.1016/b978-0-323-91221-1.00012-9openalex-snapshot
Pyridine-based polymers and derivatives: Synthesis and applications
inferred← citeshttps://doi.org/10.1016/b978-0-323-95502-7.00027-0openalex-snapshot
Chemoinformatics: Coding Chemistry for Bioinformatics
inferred← citeshttps://doi.org/10.1016/b978-0-443-33024-7.00010-2openalex-snapshot
Predictive modeling in toxicology: Unveiling risks and ensuring safety
inferred← citeshttps://doi.org/10.1016/b978-0-443-36474-7.00036-3openalex-snapshot
Computational modeling of acute and chronic toxicities of chemicals of emerging concern
inferred← citeshttps://doi.org/10.1016/b978-0-443-44988-8.00004-6openalex-snapshot
Structural biology in antiviral drug design
inferred← citeshttps://doi.org/10.1016/b978-0-443-45374-8.00024-1openalex-snapshot
Emerging trends in artificial intelligence in drug design and development: Revolutionizing clinical practices
inferred← citeshttps://doi.org/10.1016/j.arabjc.2014.11.047openalex-snapshot
QSAR study on 4-alkynyldihydrocinnamic acid analogs as free fatty acid receptor 1 agonists and antidiabetic agents: Rationales to improve activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.08.017openalex-snapshot
Elucidation of structure–activity relationships for 2- or 6-substituted-5,8-dimethoxy-1,4-naphthoquinones
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.10.064openalex-snapshot
Chemical–biological interactions in human
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.03.011openalex-snapshot
Electrophilicity as a possible descriptor for toxicity prediction
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.03.025openalex-snapshot
The role of hydrophobic properties of chemicals in promoting allosteric reactions
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.05.002openalex-snapshot
An approach toward the problem of outliers in QSAR
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.09.016openalex-snapshot
A QSAR study on influenza neuraminidase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.01.011openalex-snapshot
Matrix metalloproteinases (MMPs): Chemical–biological functions and (Q)SARs
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.05.087openalex-snapshot
Hydrophobicity in the design of P2/P2′ tetrahydropyrimidinone HIV protease inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.11.047openalex-snapshot
Reassessment of Hammett σ as an effective parameter representing intermolecular interaction energy—links between traditional and modern QSAR approaches
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.05.014openalex-snapshot
A quantum chemical approach using classical concepts to characterization and descriptive analysis of various reactions of metal ions and organic compounds
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2008.05.018openalex-snapshot
Theoretical study of the quantitative structure–activity relationships for the toxicity of dibenzo-p-dioxins
inferred← citeshttps://doi.org/10.1016/j.comptc.2014.01.011openalex-snapshot
Quantum chemical calculations of conformation, vibrational spectroscopic, electronic, NBO and thermodynamic properties of 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide and 2,2-dichloro-N-(2,3-dichlorophenyl) acetamide
inferred← citeshttps://doi.org/10.1016/j.comtox.2022.100225openalex-snapshot
Applying in silico approaches to nanotoxicology: Current status and future potential
inferred← citeshttps://doi.org/10.1016/j.ddtec.2004.10.004openalex-snapshot
In silico antitarget screening
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2012.11.016openalex-snapshot
Correlation between TCDD acute toxicity and aryl hydrocarbon receptor structure for different mammals
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.02.040openalex-snapshot
Larvicidal activities of some organotin compounds on mosquito larvae: A QSAR study
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.02.041openalex-snapshot
A QSAR study for the cytotoxic activities of taxoids against macrophage (MΦ)-like cells
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.054openalex-snapshot
QSAR modeling of taxane analogues against colon cancer
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.02.062openalex-snapshot
Discovery of InhA inhibitors with anti-mycobacterial activity through a matched molecular pair approach
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.08.081openalex-snapshot
HDAC3 is a potential validated target for cancer: An overview on the benzamide-based selective HDAC3 inhibitors through comparative SAR/QSAR/QAAR approaches
inferred← citeshttps://doi.org/10.1016/j.ejpb.2015.03.008openalex-snapshot
Partition coefficient vs. binding constant: How best to assess molecular lipophilicity
inferred← citeshttps://doi.org/10.1016/j.ejps.2016.07.016openalex-snapshot
Solubility, lipophilicity and membrane permeability of some fluoroquinolone antimicrobials
inferred← citeshttps://doi.org/10.1016/j.envres.2026.123853openalex-snapshot
Applications of machine learning-based quantitative structure activity relationship (ML-QSAR) models in environmental science
inferred← citeshttps://doi.org/10.1016/j.insi.2025.100049openalex-snapshot
Artificial intelligence (AI) in drug design and discovery: A comprehensive review
inferred← citeshttps://doi.org/10.1016/j.jelechem.2007.04.002openalex-snapshot
Voltammetry of some catamphiphilic drugs with solvent polymeric membrane ion sensors
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2010.05.001openalex-snapshot
Molecular basis of the interaction of novel tributyltin(IV) 2/4-[(E)-2-(aryl)-1-diazenyl]benzoates endowed with an improved cytotoxic profile: Synthesis, structure, biological efficacy and QSAR studies
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2011.10.008openalex-snapshot
An in vitro comparative assessment with a series of new triphenyltin(IV) 2-/4-[(E)-2-(aryl)-1-diazenyl]benzoates endowed with anticancer activities: Structural modifications, analysis of efficacy and cytotoxicity involving human tumor cell lines
inferred← citeshttps://doi.org/10.1016/j.molstruc.2012.06.042openalex-snapshot
Structure-based predictions of 13C-NMR chemical shifts for a series of 2-functionalized 5-(methylsulfonyl)-1-phenyl-1H-indoles derivatives using GA-based MLR method
inferred← citeshttps://doi.org/10.1016/j.mrgentox.2015.11.005openalex-snapshot
The effect of hydrophobicity upon the direct mutagenicity of N-acyloxy-N-alkoxyamides—Bilinear dependence upon LogP
inferred← citeshttps://doi.org/10.1016/j.pharep.2017.09.001openalex-snapshot
Novel compounds targeting InhA for TB therapy
inferred← citeshttps://doi.org/10.1016/j.saa.2011.08.046openalex-snapshot
Prediction of the maximum absorption wavelength of azobenzene dyes by QSPR tools
inferred← citeshttps://doi.org/10.1016/j.tet.2009.11.002openalex-snapshot
Toward molecular design for hazard reduction—fundamental relationships between chemical properties and toxicity
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.10.021openalex-snapshot
Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.01.031openalex-snapshot
An investigation of descriptors based on the critical points in the electron density by building quantitative structure–property relationships for proton chemical shifts
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.12.037openalex-snapshot
Structure–toxicity relationship for aliphatic compounds using quantum topological descriptors
inferred← citeshttps://doi.org/10.1016/j.virol.2006.09.012openalex-snapshot
Understanding human rhinovirus infections in terms of QSAR
inferred← citeshttps://doi.org/10.1016/j.wpi.2008.12.001openalex-snapshot
The influences of the structure and activity of biologically active compounds on the assessment of inventive step
inferred← citeshttps://doi.org/10.1016/j.yrtph.2019.104434openalex-snapshot
Towards quantitative read across: Prediction of Ames mutagenicity in a large database
inferred← citeshttps://doi.org/10.1016/j.yrtph.2020.104658openalex-snapshot
Evaluation of the applicability of existing (Q)SAR models for predicting the genotoxicity of pesticides and similarity analysis related with genotoxicity of pesticides for facilitating of grouping and read across: An EFSA funded project
inferred← citeshttps://doi.org/10.1016/s0065-2725(06)92004-2openalex-snapshot
The Literature of Heterocyclic Chemistry, Part IX, 2002–2004
inferred← citeshttps://doi.org/10.1016/s0968-0896(02)00326-7openalex-snapshot
Quantitative structure–Activity relationships of phenolic compounds causing apoptosis
inferred← citeshttps://doi.org/10.1016/s0968-0896(02)00382-6openalex-snapshot
Searching for allosteric effects via QSAR. Part II
inferred← citeshttps://doi.org/10.1016/s1359-6446(03)02846-0openalex-snapshot
Current trends in modern pharmaceutical analysis for drug discovery
inferred← citeshttps://doi.org/10.1021/ac061224oopenalex-snapshot
Differential Pulse Voltammetry and Additive Differential Pulse Voltammetry with Solvent Polymeric Membrane Ion Sensors
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01301openalex-snapshot
Informatics for Chemistry, Biology, and Biomedical Sciences
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c02179openalex-snapshot
Rethinking Medicinal Chemistry in the Cheminformatics Age
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5b03074openalex-snapshot
Self-Assembled Binary Nanoscale Systems: Multioutput Model with LFER-Covariance Perturbation Theory and an Experimental–Computational Study of NaGDC-DDAB Micelles
inferred← citeshttps://doi.org/10.1021/acsaem.8b00708openalex-snapshot
Quantitative Nano-Structure–Property Relationships for the Nanoporous Carbon: Predicting the Performance of Energy Storage Materials
inferred← citeshttps://doi.org/10.1021/cc034021bopenalex-snapshot
From Data to Knowledge: Chemical Data Management, Data Mining, and Modeling in Polymer Science
inferred← citeshttps://doi.org/10.1021/ci020378bopenalex-snapshot
On the Role of Polarizability in Chemical−Biological Interactions
inferred← citeshttps://doi.org/10.1021/ci030421aopenalex-snapshot
Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method
inferred← citeshttps://doi.org/10.1021/ci0600509openalex-snapshot
SHED: Shannon Entropy Descriptors from Topological Feature Distributions
inferred← citeshttps://doi.org/10.1021/ci100258popenalex-snapshot
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
inferred← citeshttps://doi.org/10.1021/cn9000389openalex-snapshot
Identification of Metabotropic Glutamate Receptor Subtype 5 Potentiators Using Virtual High-Throughput Screening
inferred← citeshttps://doi.org/10.1021/cr030049yopenalex-snapshot
Structure−Activity Relationship Studies of Chemical Mutagens and Carcinogens: Mechanistic Investigations and Prediction Approaches
inferred← citeshttps://doi.org/10.1021/cr030440jopenalex-snapshot
Modeling Kinetics of Subcellular Disposition of Chemicals
inferred← citeshttps://doi.org/10.1021/cr100125dopenalex-snapshot
Use of13C NMR Chemical Shift as QSAR/QSPR Descriptor
inferred← citeshttps://doi.org/10.1021/cr100222qopenalex-snapshot
Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for Predictive Toxicology
inferred← citeshttps://doi.org/10.1021/cr300206topenalex-snapshot
Nongenotoxic Carcinogenicity of Chemicals: Mechanisms of Action and Early Recognition through a New Set of Structural Alerts
inferred← citeshttps://doi.org/10.1021/cr300314qopenalex-snapshot
Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity
inferred← citeshttps://doi.org/10.1021/cr800229sopenalex-snapshot
Route to Novel Auxin: Auxin Chemical Space toward Biological Correlation Carriers
inferred← citeshttps://doi.org/10.1021/cr800318sopenalex-snapshot
New Research Developments on Acrylamide: Analytical Chemistry, Formation Mechanism, and Mitigation Recipes
inferred← citeshttps://doi.org/10.1021/cr9003105openalex-snapshot
Toward a Comprehensive Molecular Design Framework for Reduced Hazard
inferred← citeshttps://doi.org/10.1021/cr940024mopenalex-snapshot
Comparative QSAR and the Radical Toxicity of Various Functional Groups
inferred← citeshttps://doi.org/10.1021/ja5112749openalex-snapshot
Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
inferred← citeshttps://doi.org/10.1021/jacs.5b11361openalex-snapshot
Quantitative Reactivity Scales for Dynamic Covalent and Systems Chemistry
inferred← citeshttps://doi.org/10.1021/je030197lopenalex-snapshot
Partition Coefficients of Organic Solutes between Supercritical Carbon Dioxide and Water: Experimental Measurements and Empirical Correlations
inferred← citeshttps://doi.org/10.1021/je501101fopenalex-snapshot
New Bicyclic 1,3-Selenazine Derivatives: Distribution in Model Biological Media and Membrane Permeability
inferred← citeshttps://doi.org/10.1021/jm049717dopenalex-snapshot
Time-Related Differences in the Physical Property Profiles of Oral Drugs
inferred← citeshttps://doi.org/10.1021/jm051029mopenalex-snapshot
Assessment of in Vitro and in Vivo Activities in the National Cancer Institute's Anticancer Screen with Respect to Chemical Structure, Target Specificity, and Mechanism of Action
inferred← citeshttps://doi.org/10.1021/jm4004285openalex-snapshot
QSAR Modeling: Where Have You Been? Where Are You Going To?
inferred← citeshttps://doi.org/10.1021/mp700119eopenalex-snapshot
Understanding Tubulin/Microtubule−Taxane Interactions: A Quantitative Structure–Activity Relationship Study
inferred← citeshttps://doi.org/10.1021/mp8000149openalex-snapshot
Combating the Threat of Anthrax: A Quantitative Structure−Activity Relationship Approach
inferred← citeshttps://doi.org/10.1021/mp800138wopenalex-snapshot
Overcoming Tumor Drug Resistance with C2-Modified 10-Deacetyl-7-propionyl Cephalomannines: A QSAR Study
inferred← citeshttps://doi.org/10.1021/om400382uopenalex-snapshot
Phosphonothioate Hydrolysis by Molybdocene Dichlorides: Importance of Metal Interaction with the Sulfur of the Thiolate Leaving Group
inferred← citeshttps://doi.org/10.1021/pr050240jopenalex-snapshot
Strategy for Allosteric Analysis Based on Protein-Patterned Stationary Phase in Microfluidic Chip
inferred← citeshttps://doi.org/10.1021/tx0300380openalex-snapshot
Structure−Activity Relationships for the Toxicity of Polychlorinated Dibenzofurans: Approach through Density Functional Theory-Based Descriptors
inferred← citeshttps://doi.org/10.1021/tx0498253openalex-snapshot
A QSAR for Baseline Toxicity: Validation, Domain of Application, and Prediction
inferred← citeshttps://doi.org/10.1021/tx4000182openalex-snapshot
Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine
inferred← citeshttps://doi.org/10.1023/a:1025322008290openalex-snapshot
C-QSAR: a database of 18,000 QSARs and associated biological and physical data
inferred← citeshttps://doi.org/10.1038/clpt.2011.171openalex-snapshot
Integration of Diverse Data Sources for Prediction of Adverse Drug Events
inferred← citeshttps://doi.org/10.1038/nprot.2007.125openalex-snapshot
Development of QSAR models using C-QSAR program: a regression program that has dual databases of over 21,000 QSAR models
inferred← citeshttps://doi.org/10.1038/sj.bjp.0707305openalex-snapshot
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling
inferred← citeshttps://doi.org/10.1039/b617470aopenalex-snapshot
Quantitative prediction of the absorption maxima of azobenzene dyes from bond lengths and critical points in the electron density
inferred← citeshttps://doi.org/10.1039/b905153hopenalex-snapshot
Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis
inferred← citeshttps://doi.org/10.1039/c5mb00325copenalex-snapshot
Experimental and computational studies of fatty acid distribution networks
inferred← citeshttps://doi.org/10.1039/c5ra14435copenalex-snapshot
Mitoprotective activity of oxidized carbon nanotubes against mitochondrial swelling induced in multiple experimental conditions and predictions with new expected-value perturbation theory
inferred← citeshttps://doi.org/10.1039/c6ra08751eopenalex-snapshot
Perturbation theory model of reactivity and enantioselectivity of palladium-catalyzed Heck–Heck cascade reactions
inferred← citeshttps://doi.org/10.1070/mc2006v016n02abeh002220openalex-snapshot
Bromination of benzo[e]-1,2-oxaphosphorinine derivatives
inferred← citeshttps://doi.org/10.1080/03639040600901994openalex-snapshot
Transdermal and Buccal Delivery of Methylxanthines Through Human Tissue In Vitro
inferred← citeshttps://doi.org/10.1080/10426500701764957openalex-snapshot
Synthesis and Chemical Properties of Benzo[e]-1,2-Oxaphosphorinine Derivatives—Analogues of Coumarins
inferred← citeshttps://doi.org/10.1080/10590501.2012.681486openalex-snapshot
Assessment and Validation of US EPA's OncoLogic® Expert System and Analysis of Its Modulating Factors for Structural Alerts
inferred← citeshttps://doi.org/10.1080/10590501.2015.1096885openalex-snapshot
Alternative Toxicity Testing: Analyses on Skin Sensitization, ToxCast Phases I and II, and Carcinogenicity Provide Indications on How to Model Mechanisms Linked to Adverse Outcome Pathways
inferred← citeshttps://doi.org/10.1080/1062936x.2010.548350openalex-snapshot
An integrated QSAR–PBPK modelling approach for predicting the inhalation toxicokinetics of mixtures of volatile organic chemicals in the rat
inferred← citeshttps://doi.org/10.1080/17425255.2020.1785428openalex-snapshot
In silico models for genotoxicity and drug regulation
inferred← citeshttps://doi.org/10.1093/bib/bbaa321openalex-snapshot
Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets
inferred← citeshttps://doi.org/10.1093/mutage/geq010openalex-snapshot
Structural analysis and predictive value of the rodent in vivo micronucleus assay results
inferred← citeshttps://doi.org/10.1093/mutage/get016openalex-snapshot
New perspectives in toxicological information management, and the role of ISSTOX databases in assessing chemical mutagenicity and carcinogenicity
inferred← citeshttps://doi.org/10.1093/neuonc/nov169openalex-snapshot
CNS Anticancer Drug Discovery and Development Conference White Paper
inferred← citeshttps://doi.org/10.1093/toxsci/69.1.265openalex-snapshot
The Relative Toxicity of Substituted Phenols Reported in Cigarette Mainstream Smoke
inferred← citeshttps://doi.org/10.1111/cbdd.12582openalex-snapshot
Heat‐Shock Protein 90 (Hsp90) as Anticancer Target for Drug Discovery: An Ample Computational Perspective
inferred← citeshttps://doi.org/10.1111/cbdd.13428openalex-snapshot
Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure–toxicity relationship
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00816.xopenalex-snapshot
Taxane Analogues against Lung Cancer: A Quantitative Structure–Activity Relationship Study
inferred← citeshttps://doi.org/10.1134/s1070363206030091openalex-snapshot
Reaction of trihalo(phenylenedioxy)phosphoranes with acetylenes: X. specific features of the reactions of substituted 2,2,2-trichloro-1,3,2λ5-benzodioxaphospholes with 3-chloro(bromo, iodo)propynes
inferred← citeshttps://doi.org/10.11403/jset.24.33openalex-snapshot
Strategy for development of quantitative structure–activity–activity relationship models for chronic fish toxicity: prediction of early-life stage toxicity to Oryzias latipes from acute Daphnia magna toxicity
inferred← citeshttps://doi.org/10.1142/9789814324465_0007openalex-snapshot
Discovery of Transcription Factor Binding Sites and Its Applications in Cancer Study
inferred← citeshttps://doi.org/10.1155/2013/406049openalex-snapshot
SAR and Computer-Aided Drug Design Approaches in the Discovery of Peroxisome Proliferator-Activated Receptor γ Activators: A Perspective
inferred← citeshttps://doi.org/10.1155/2013/806072openalex-snapshot
Exploring the Ligand-Protein Networks in Traditional Chinese Medicine: Current Databases, Methods, and Applications
inferred← citeshttps://doi.org/10.1186/s13104-026-07791-wopenalex-snapshot
Topological regions and experimental carcinogenicity data of polycyclic aromatic hydrocarbons: a comprehensive resource for prediction models
inferred← citeshttps://doi.org/10.1201/9780203010822-14openalex-snapshot
SARs and QSARs of Mutagens and Carcinogens: Understanding Action Mechanisms and Improving Risk Assessment
inferred← citeshttps://doi.org/10.1201/9780203010822.ch1openalex-snapshot
General Introduction to QSAR
inferred← citeshttps://doi.org/10.1201/9780203010822.ch9openalex-snapshot
SARs and QSARs of Mutagens and Carcinogens
inferred← citeshttps://doi.org/10.1201/9780203642627.sec3openalex-snapshot
Prediction of Human Health Endpoints
inferred← citeshttps://doi.org/10.1201/9780203913390.ch22openalex-snapshot
3D QSAR Modeling in Drug Design
inferred← citeshttps://doi.org/10.1201/9781420028836.ch28openalex-snapshot
Rational Designing of Bioactive Peptides
inferred← citeshttps://doi.org/10.1289/ehp3264openalex-snapshot
Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints
inferred← citeshttps://doi.org/10.1515/pac-2018-1010openalex-snapshot
Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021)
inferred← citeshttps://doi.org/10.1517/17425255.2012.685158openalex-snapshot
Web tools for predictive toxicology model building
inferred← citeshttps://doi.org/10.1584/jpestics.31.273openalex-snapshot
Structure-activity relationships and pathway analysis of biological degradation processes
inferred← citeshttps://doi.org/10.1584/jpestics.w12-09openalex-snapshot
The Birth of QSAR—In Memory of Professor Corwin Hansch
inferred← citeshttps://doi.org/10.18272/aci.v6i2.169openalex-snapshot
Estudio de la Relación Cuantitativa Estructura-Actividad de pesticidas mediante técnicas de clasificación
inferred← citeshttps://doi.org/10.1897/05-326r.1openalex-snapshot
Virtual screening for environmental pollutants: Structure—activity relationships applied to a database of industrial chemicals
inferred← citeshttps://doi.org/10.2174/1386207322666190618150856openalex-snapshot
QSAR Models for Predicting Aquatic Toxicity of Esters Using Genetic Algorithm-Multiple Linear Regression Methods
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