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Chem-Bioinformatics and QSAR: A Review of QSAR Lacking Positive Hydrophobic Terms

https://doi.org/10.1021/cr0000067
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QUANTITATIVE ANALYSIS OF STRUCTURE-TOXICITY RELATIONSHIPS OF SUBSTITUTED ANILINES BY USE OF Balb/3T3 CELLS
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Carcinogenicity of 4‐methoxyphenol and 4‐methylcatechol in F344 rats
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über die Struktur der Thioamide und ihrer Derivate, VII Acidität aromatisch substituierter Thioamide
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Kinetics and mechanism of the oxidation of organic sulphides by N‐chloroacetamide
inferredcites →https://doi.org/10.1002/ps.2780290402openalex-snapshot
Use of gas chromatographic retention indices for quantitative structure activity relationship studies of dialkyl phenyl phosphates
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Selective Antimetastatic Triazenes: A Quantitative Approach
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Comprehensive Medicinal Chemistry
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QSAR and Molecular Modelling for a Series of Isomeric X‐Sulfanilamido‐1‐phenylpyrazoles
inferredcites →https://doi.org/10.1002/qsar.19950140503openalex-snapshot
QSAR Study of the Toxicity of Nitrobenzenes to Tetrahymena pyriformis
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Demonstration of a mesomeric effect of the methylsulfonyl group. (Preliminary communication)
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Mechanism of Mammalian Soluble Epoxide Hydrolase Inhibition by Chalcone Oxide Derivatives
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Transport of benzenesulfonic acid derivatives through the rat erythrocyte membrane
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Physicochemical characterization of cinnamic acid derivatives. Part 1. Relationship between antioxidant activity and physicochemical properties
inferredcites →https://doi.org/10.1007/s001289900066openalex-snapshot
Toxicity QSAR of Substituted Benzenes to Yeast Saccharomyces cerevisiae
inferredcites →https://doi.org/10.1016/0003-9861(86)90445-5openalex-snapshot
Active site mechanics of liver microsomal cytochrome P-450
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A surface glycoprotein modulating drug permeability in Chinese hamster ovary cell mutants
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An evidence of the peroxidase-dependent oxygen transfer from hydrogen peroxide to sulfides
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Mutagenicities of styrene oxide derivatives on bacterial test systems: Relationship between mutagenic potencies and chemical reactivity
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Relative hepatotoxicity of ortho and meta mono substituted thiobenzamides in the rat
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Inhibition of T4 bacteriophage yield by 9-anilinoacridines; comparison with in vivo antitumour activity
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(94)90126-0openalex-snapshot
The importance of the hydrophobic interaction in the mutagenicity of organic compounds
inferredcites →https://doi.org/10.1016/0041-008x(80)90088-5openalex-snapshot
Relative hepatotoxicity of substituted thiobenzamides and thiobenzamide-S-oxides in the rat
inferredcites →https://doi.org/10.1016/0045-2068(79)90040-3openalex-snapshot
Arylamine oxidations by chloroperoxidase
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(94)00450-9openalex-snapshot
The genotoxicity of substituted nitrobenzenes and the quantitative structure-activity relationship studies
inferredcites →https://doi.org/10.1016/0045-6535(96)00054-9openalex-snapshot
Structure-toxicity relationships for phenols to Tetrahymena pyriformis
inferredcites →https://doi.org/10.1016/0045-6535(96)00061-6openalex-snapshot
QSAR for the acute toxicity of nitroaromatics to the carp (Cyprinus Carpio)
inferredcites →https://doi.org/10.1016/0048-3575(73)90099-0openalex-snapshot
Selective toxicity of analogs of methyl parathion
inferredcites →https://doi.org/10.1016/0048-3575(83)90121-9openalex-snapshot
Acute and delayed neurotoxicity of leptophos analogs
inferredcites →https://doi.org/10.1016/0165-1218(94)90058-2openalex-snapshot
Substituent effects on the in vitro and in vivo genotoxicity of 4-aminobiphenyl and 4-aminostilbene derivatives
inferredcites →https://doi.org/10.1016/0166-3542(94)90053-1openalex-snapshot
Synthesis and anti-HIV activity of some novel diaryl phosphate derivatives of AZT
inferredcites →https://doi.org/10.1016/0167-4838(91)90056-6openalex-snapshot
Structure-activity correlations in human kidney aldehyde reductase-catalyzed reduction of para-substituted benzaldehyde by 3-acetyl pyridine adenine dinucleotide phosphate
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Thiophene isosteres: synthesis and biological evaluation of 3-substituted derivatives of 4-phenyl-2-thioxo-benzo[4,5] thieno[2,3-d]pyrimidine
inferredcites →https://doi.org/10.1016/0306-3623(78)90058-7openalex-snapshot
Relation between chemical structure and biological activity of anticholinesterases
inferredcites →https://doi.org/10.1016/0960-894x(95)00571-aopenalex-snapshot
Correlation of oxidation potential and toxicity in thiobenzamides
inferredcites →https://doi.org/10.1016/s0009-2797(97)00047-1openalex-snapshot
A comparative QSAR analysis of acetylcholinesterase inhibitors currently studied for the treatment of Alzheimer's disease
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Phenol toxicity in leukemia cells: a radical process?
inferredcites →https://doi.org/10.1016/s0009-2797(98)00085-4openalex-snapshot
Quantitative structure–activity relationships (QSAR) for 9-anilinoacridines: a comparative analysis
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Mechanisms of acylation of chymotrypsin by phenyl esters of benzoic acid and acetic acid.
inferredcites →https://doi.org/10.1016/s0021-9258(18)48003-9openalex-snapshot
Mechanism of oxidation of pi bonds by cytochrome P-450. Electronic requirements of the transition state in the turnover of phenylacetylenes.
inferredcites →https://doi.org/10.1016/s0021-9258(18)63049-2openalex-snapshot
Purification and Characterization of a Reduced Nicotinamide Adenine Dinucleotide Phosphate-linked Aldehyde Reductase from Brain
inferredcites →https://doi.org/10.1016/s0021-9258(18)91942-3openalex-snapshot
Mitochondrial Monoamine Oxidase
inferredcites →https://doi.org/10.1016/s0021-9258(19)61979-4openalex-snapshot
Relationship of active site topology to substrate specificity for cytochrome P450terp (CYP108).
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Enhanced oxidation of aniline derivatives by two mutants of cytochrome c peroxidase at tryptophan 51.
inferredcites →https://doi.org/10.1016/s0021-9258(20)81798-0openalex-snapshot
The Mechanism of Enzyme-catalyzed Reduced Nicotinamide Adenine Dinucleotide-dependent Reductions
inferredcites →https://doi.org/10.1016/s0026-895x(25)10852-3openalex-snapshot
Structure-Activity Relationships for Thiolytic Cleavage Rates of Antitumor Drugs in the 4'-(9-Acridinylamino) methanesulfonanilide Series
inferredcites →https://doi.org/10.1016/s0040-4020(01)80072-7openalex-snapshot
Mechanism of acid bromate oxidation of trans mono-substituted cinnamic acids: structure reactivity correlation - a non-linear hammett's plot
inferredcites →https://doi.org/10.1016/s0040-4020(01)82068-8openalex-snapshot
Kinetics and mechanism of oxidation of substituted phenyl methyl sulphides by n-bromoacetamide
inferredcites →https://doi.org/10.1016/s0041-008x(71)80007-8openalex-snapshot
Correlation of cholinesterase inhibition and toxicity in insects and mammals
inferredcites →https://doi.org/10.1016/s0968-0896(98)00039-xopenalex-snapshot
Quantitative Structure–Activity Analyses of Novel Hydroxyphenylurea Derivatives as Antioxidants
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/bi00128a012openalex-snapshot
Reactions of benzylamines with methylamine dehydrogenase. Evidence for a carbanionic reaction intermediate and reaction mechanism similar to eukaryotic quinoproteins
inferredcites →https://doi.org/10.1021/bi00438a009openalex-snapshot
Mechanism of S-oxidation reactions catalyzed by a soybean hydroperoxide-dependent oxygenase
inferredcites →https://doi.org/10.1021/bi00631a020openalex-snapshot
pH, isotope, and substituent effects on the interconversion of aromatic substrates catalyzed by hydroxybutyrimidylated liver alcohol dehydrogenase
inferredcites →https://doi.org/10.1021/bi00901a030openalex-snapshot
The Relationship of Structure to the Effectiveness of Denaturing Agents for Deoxyribonucleic Acid
inferredcites →https://doi.org/10.1021/bi990352mopenalex-snapshot
Crystal Structure of the Topoisomerase II Poison 9-Amino-[N-(2-dimethylamino)ethyl]acridine-4-carboxamide Bound to the DNA Hexanucleotide d(CGTACG)2
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
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Comparative QSAR: Radical Reactions of Benzene Derivatives in Chemistry and Biology
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Comparative QSAR Analysis of Estrogen Receptor Ligands
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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/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/ja00366a025openalex-snapshot
Kinetics of reductions of substituted benzaldehydes with B-alkyl-9-borabicyclo[3.3.1]nonane (9-BBN)
inferredcites →https://doi.org/10.1021/ja00510a039openalex-snapshot
Separation of polar and resonance substituent effects in the reaction of benzaldehydes with hydrocyanic acid. A correlation between .rho.r/.rho.req ratios and central atom rehybridization
inferredcites →https://doi.org/10.1021/ja00905a024openalex-snapshot
Dialkyl Peroxide-Induced Reductions of Aromatic Ketones
inferredcites →https://doi.org/10.1021/ja00961a022openalex-snapshot
The Mechanisms of Permanganate Oxidation. VIII. Substituted Benzylamines1
inferredcites →https://doi.org/10.1021/ja00985a023openalex-snapshot
Aminolysis of Phenyl Acetates in Aqueous Solutions. VII.1 Observations on the Influence of Salts, Amine Structure, and Base Strength
inferredcites →https://doi.org/10.1021/ja00990a033openalex-snapshot
General acid and general base catalysis for the methoxyaminolysis of phenyl acetates
inferredcites →https://doi.org/10.1021/ja01057a026openalex-snapshot
The Compensation in ΔH[UNK] and ΔS[UNK] Accompanying the Conversion of Lower Order Nucleophilic Displacement Reactions to Higher Order Catalytic Processes. The Temperature Dependence of the Hydrazinolysis and Imidazole-Catalyzed Hydrolysis of Substituted Phenyl Acetates
inferredcites →https://doi.org/10.1021/ja01264a055openalex-snapshot
Studies in Chemotherapy. VII. A Theory of the Relation of Structure to Activity of Sulfanilamide Type Compounds1
inferredcites →https://doi.org/10.1021/ja01338a057openalex-snapshot
The Alkyl Derivatives of Halogen Phenols and their Bactericidal Action. II. Bromophenols
inferredcites →https://doi.org/10.1021/ja01481a042openalex-snapshot
The Mechanism of Epoxide Reactions. IV.1 The Reactions of Benzylamine with a Series of m- and p-Substituted Styrene Oxides in Ethanol2
inferredcites →https://doi.org/10.1021/ja01564a036openalex-snapshot
Imidazole Catalysis. I. The Catalysis of the Hydrolysis of Phenyl Acetates by Imidazole
inferredcites →https://doi.org/10.1021/jf60069a001openalex-snapshot
Pesticidal Activity and Structure, Structure and Insecticidal Activity of Some Diethyl Substituted Phenyl Phosphates
inferredcites →https://doi.org/10.1021/jm00060a008openalex-snapshot
Mechanistic interpretation of the genotoxicity of nitrofurans (antibacterial agents) using quantitative structure-activity relationships and comparative molecular field analysis
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Application of the hypersurface iterative projection method to bicyclic pyrazolidinone antibacterial agents
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Optimization of hydrophobic and hydrophilic substituent interactions of 2,4-diamino-5-(substituted-benzyl)pyrimidines with dihydrofolate reductase
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N- and 2-substituted N-(phenylsulfonyl)glycines as inhibitors of rat lens aldose reductase
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Potential antitumor agents. 34. Quantitative relationships between DNA binding and molecular structure for 9-anilinoacridines substituted in the anilino ring
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Potential antitumor agents. 47. 3'-Methylamino analogs of amsacrine with in vivo solid tumor activity
inferredcites →https://doi.org/10.1021/jm00169a014openalex-snapshot
Structure-activity relationships of antineoplastic agents in multidrug resistance
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DNA-directed alkylating agents. 3. Structure-activity relationships for acridine-linked aniline mustards: consequences of varying the length of the linker chain
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Mutagenicity of substituted (o-phenylenediamine)platinum dichloride in the Ames test. A quantitative structure-activity analysis
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Ames test of 1-(X-phenyl)-3,3-dialkyltriazenes. A quantitative structure-activity study
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Mode of action and quantitative structure-activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type
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Use of cluster analysis in the development of structure-activity relations for antitumor triazenes
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Rm values of phenols. Their relation with log P values and activity
inferredcites →https://doi.org/10.1021/jm00247a006openalex-snapshot
Sulfonamide structure-activity relations in a cell-free system. 2. Proof for the formation of a sulfonamide-containing folate analog
inferredcites →https://doi.org/10.1021/jm00277a002openalex-snapshot
Sulfonamide structure-activity relation in a cell-free system. Correlation of inhibition of folate synthesis with antibacterial activity and physicochemical parameters
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Prediction of the in vitro activity of sulfonamides synthesized from simple amines by use of electronic data obtained from the simple amines
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Structure-activity relationships among substrates for a rabbit kidney reductase. Quantum chemical calculation of substituent parameters
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Structure-activity correlations for antibacterial agents on gram-positive and gram-negative cells
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Potential antitumor agents. Part 38. 3-Substituted 5-carboxamido derivatives of amsacrine
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Potential antitumor agents. 42. Structure-activity relationships for acridine-substituted dimethyl phosphoramidate derivatives of 9-anilinoacridine
inferredcites →https://doi.org/10.1021/jm00392a009openalex-snapshot
Potential antitumor agents. 52. Carbamate analogs of amsacrine with in vivo activity against multidrug-resistant P388 leukemia
inferredcites →https://doi.org/10.1021/jm960623gopenalex-snapshot
2-[2‘-(Dimethylamino)ethyl]-1,2-dihydro-3H-dibenz[de,h]isoquinoline-1,3-diones with Substituents at Positions 4, 8, 9, 10, and 11. Synthesis, Antitumor Activity, and Quantitative Structure−Activity Relationships
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Structure−Activity Relationships for Substituted Bis(acridine-4-carboxamides): A New Class of Anticancer Agents
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Design, Synthesis, and Biological Evaluation of Potent Thiazine- and Thiazepine-Based Matrix Metalloproteinase Inhibitors
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Bis(phenazine-1-carboxamides): Structure−Activity Relationships for a New Class of Dual Topoisomerase I/II-Directed Anticancer Drugs
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Tyrosine Kinase Inhibitors. 17. Irreversible Inhibitors of the Epidermal Growth Factor Receptor: 4-(Phenylamino)quinazoline- and 4-(Phenylamino)pyrido[3,2-d]pyrimidine-6-acrylamides Bearing Additional Solubilizing Functions
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Mechanism of the oxidation of alkyl aryl and diphenyl sulfides by chromium(VI)
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Mechanism of the oxidation of alkyl aryl sulfides by phenyliodoso diacetate
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Kinetics of the peracid oxidation of acetylenes. Electrophilic attack on phenylacetylenes
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Oxygenation Reaction of Organic Sulfides with Oxochromium(V) Ion
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Electronic Substituent Effects in Quenching of1O2by Diaryl Tellurides
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Structure-activity study of paracetamol analogs: inhibition of replicative DNA synthesis in V79 Chinese hamster cells
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Associations of the bacterial mutagenicity of halogenated 2(5H)-furanones with their MNDO-PM3 computed properties and mode of reactivity with sodium borohydride
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Hemoglobin Binding of Nitroarenes and Quantitative Structure-Activity Relationships
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Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
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Basis for recognition of cisplatin-modified DNA by high-mobility-group proteins
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Molecular orbital parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells
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On the toxicity of phenols to fast growing cells. A QSAR model for a radical-based toxicity
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Quantitative aspects of radical addition. Part IV. Rate-constant ratios for addition of trichloromethyl and thiyl radicals to olefins
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Mechanism of the oxidation of sulphides with sodium periodate
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The inhibition of erythrocyte cholinesterase by tri-esters of phosphoric acid. 1. Diethyl p-nitrophenyl phosphate (E 600) and analogues
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Basic methanolysis of N-Aryl-N-methylthiobenzamides
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Predicting toxicities of substituted aromatic hydrocarbons to fish by toxicities toDaphnia MagnaorPhotobacterium Phosphoreum1
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The effect of solvents on the catalytic hydrogenation of p-substituted nitrobenzenes
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Antimycobacterial thiobenzanilides
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Substituent and steric effects in the oxidation of alkyl aryl sulfides by peroxydisulfate
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The mechanism of sulphide oxidation by Mortierellaisabellina NRRL 1757
inferredcites →https://doi.org/10.1146/annurev.pa.22.040182.001541openalex-snapshot
Toxicology of Thiono-Sulfur Compounds
inferredcites →https://doi.org/10.1246/bcsj.35.1723openalex-snapshot
Relationship between Acid Dissociaiton Constants of N1-Aryl-sulfanilamides and the Hammett Equation
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Relative Reactivities in the Addition of Free Trichloromethyl Radicals to Substituted Styrenes. An Attempt to Separate Polar and Resonance Effects
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Kinetic Studies of Antioxidant Activity of New Tocopherol Model Compounds in Solution
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Mechanistic Study of the Oxidation of Substituted Benzylamines by N-Bromoacetamide
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Biological Activities of Drugs. VI. Structure-Activity Relationship of Sulfonamide Carbonic Anhydrase Inhibitors. (1)
inferredcites →https://doi.org/10.1248/cpb.17.2000openalex-snapshot
Biological Activities of Drugs. VII. Structure-Activity Relationship of Sulfonamide Carbonic Anhydrase Inhibitors. (2)
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Susceptibility of aromatic nitro compounds to xanthine oxidase-catalyzed reduction.
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Toward A Quantitative Comparative Toxicology of Organic Compounds
inferredcites →https://doi.org/10.3109/10408449509089887openalex-snapshot
Comparative QSAR in Toxicology: Examples from Teratology and Cancer Chemotherapy of Aniline Mustards
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Diaryl Tellurides as Inhibitors of Lipid Peroxidation in Biological and Chemical Systems

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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inferred← citeshttps://doi.org/10.1002/cem.1261openalex-snapshot
Quantitative structure–activity relationship (QSAR) of artemisinin: the development of predictive in vivo antimalarial activity models
inferred← citeshttps://doi.org/10.1002/chem.200903063openalex-snapshot
The Nature of Aqueous Solutions: Insights into Multiple Facets of Chemistry and Biochemistry from Freezing‐Point Depressions
inferred← citeshttps://doi.org/10.1002/chin.200124268openalex-snapshot
ChemInform Abstract: Chem‐Bioinformatics and QSAR: A Review of QSAR Lacking Positive Hydrophobic Terms
inferred← citeshttps://doi.org/10.1002/cmdc.201200554openalex-snapshot
A Combined Bioinformatics and Chemoinformatics Approach for Developing Asymmetric Bivalent AMPA Receptor Positive Allosteric Modulators as Neuroprotective Agents
inferred← citeshttps://doi.org/10.1002/jbt.20270openalex-snapshot
Chem‐bioinformatics: QSTR studies on TIBO derivatives
inferred← citeshttps://doi.org/10.1002/jcc.20066openalex-snapshot
Application of ab initio theory to QSAR study of 1,4‐dihydropyridine‐based calcium channel blockers using GA‐MLR and PC‐GA‐ANN procedures
inferred← citeshttps://doi.org/10.1002/jcc.25168openalex-snapshot
Interpretation of ANN‐based QSAR models for prediction of antioxidant activity of flavonoids
inferred← citeshttps://doi.org/10.1002/jccs.201900165openalex-snapshot
Design of antimalarial agents based on pyrimidine derivatives as methionine aminopeptidase 1b inhibitor: Molecular docking, quantitative structure activity relationships, and molecular dynamics simulation studies
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/med.10012openalex-snapshot
Current trends in QSAR on NO donors and inhibitors of nitric oxide synthase (NOS)*†
inferred← citeshttps://doi.org/10.1002/med.20099openalex-snapshot
Lipoxygenase inhibitors: A comparative QSAR study review and evaluation of new QSARs
inferred← citeshttps://doi.org/10.1002/med.20200openalex-snapshot
Histone deacetylase inhibitors (HDACIs). Structure—activity relationships: history and new QSAR perspectives
inferred← citeshttps://doi.org/10.1002/minf.201100119openalex-snapshot
QSPR Study of Valproic Acid and Its Functionalized Derivatives
inferred← citeshttps://doi.org/10.1002/poc.856openalex-snapshot
Assessment of the metabolic stability of the methyl groups in heterocyclic compounds using CH bond dissociation energies: Effects of diverse aromatic groups on the stability of methyl radicals
inferred← citeshttps://doi.org/10.1002/qsar.200330852openalex-snapshot
Quantum Chemical‐QSAR Study of Some Newly Synthesized 1,4‐Dihydropyridine Calcium Channel Blockers
inferred← citeshttps://doi.org/10.1002/qsar.200510142openalex-snapshot
QSPR Study of Fluorescence Wavelengths (λex/λem) Based on the Heuristic Method and Radial Basis Function Neural Networks
inferred← citeshttps://doi.org/10.1002/qsar.200710093openalex-snapshot
DFT‐Based QSAR Study of Valproic Acid and its Derivatives
inferred← citeshttps://doi.org/10.1002/qsar.200760157openalex-snapshot
Modeling of the Inhibition of the Intermediate‐Conductance Ca2+‐Activated K+ Channel (IKCa1) by Some Triarylmethanes Using Quantum Chemical Properties Derived From Ab Initio Calculations
inferred← citeshttps://doi.org/10.1002/qsar.200860124openalex-snapshot
Density Functional Theory‐based Quantitative Structure Activity Relationship (QSAR) Study of Alkanol and Alkanthiol Derivatives
inferred← citeshttps://doi.org/10.1002/qua.25602openalex-snapshot
Toward a universal quantum QSPR operator
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/10.1002/qua.26748openalex-snapshot
Rank of a matrix of block graphs
inferred← citeshttps://doi.org/10.1007/3-540-45071-8_51openalex-snapshot
On a Conjecture on Wiener Indices in Combinatorial Chemistry
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/10.1007/978-1-0716-1787-8_2openalex-snapshot
Machine Learning Applied to the Modeling of Pharmacological and ADMET Endpoints
inferred← citeshttps://doi.org/10.1007/978-3-030-17061-5_7openalex-snapshot
Herbonanoceuticals: A Novel Beginning in Drug Discovery and Therapeutics
inferred← citeshttps://doi.org/10.1007/978-3-031-13829-4_24openalex-snapshot
Elucidating Quantum Semi-empirical Based QSAR, for Predicting Tannins’ Anti-oxidant Activity with the Help of Artificial Neural Network
inferred← citeshttps://doi.org/10.1007/978-3-642-32750-6_5openalex-snapshot
Biological Activity and Toxicity: A Conceptual DFT Approach
inferred← citeshttps://doi.org/10.1007/978-981-10-2513-6_4openalex-snapshot
Role of BMP1/Tolloid like Proteases in Bone Morphogenesis and Tissue Remodeling
inferred← citeshttps://doi.org/10.1007/978-981-19-6506-7_4openalex-snapshot
Application of Bioinformatics in Agricultural Pest Management: An Overview of the Evolving Technologies
inferred← citeshttps://doi.org/10.1007/bf03182805openalex-snapshot
3D-quantitative structure-activity relationship study of organophosphate compounds
inferred← citeshttps://doi.org/10.1007/s00044-009-9171-2openalex-snapshot
Computational studies of new 1,4-dihydropyridines containing 4-(5)-chloro-2-ethyl-5-(4)-imidazolyl substituent: QSAR and docking
inferred← citeshttps://doi.org/10.1007/s00044-010-9301-xopenalex-snapshot
Three-dimensional quantitative structure activity relationship analysis of anilinoquinazolines for c-Src kinase inhibition
inferred← citeshttps://doi.org/10.1007/s00044-010-9423-1openalex-snapshot
Docking and QSAR studies of β-phenylethylidenehydrazine derivatives as a Gamma-aminobutyric acid aminotransferase inhibitor
inferred← citeshttps://doi.org/10.1007/s00044-010-9515-yopenalex-snapshot
Docking and QSAR studies of new 1,4-dihydropyridines containing 4(5)-chloro-2-methyl-5(4)-imidazolyl substituent
inferred← citeshttps://doi.org/10.1007/s00044-011-9863-2openalex-snapshot
QSAR study of some CCR5 antagonists as anti-HIV agents using radial basis function neural network and general regression neural network on the basis of principal components
inferred← citeshttps://doi.org/10.1007/s00044-012-0152-5openalex-snapshot
Stepwise MLR and PCR QSAR study of the pharmaceutical activities of antimalarial 3-hydroxypyridinone agents using B3LYP/6-311++G** descriptors
inferred← citeshttps://doi.org/10.1007/s00044-012-0166-zopenalex-snapshot
Quantitative structure activity relationship analysis of aminoimidazoles as BACE-I inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-012-0453-8openalex-snapshot
Linear and nonlinear QSAR modeling of 1,3,8-substituted-9-deazaxanthines as potential selective A2BAR antagonists
inferred← citeshttps://doi.org/10.1007/s00044-013-0477-8openalex-snapshot
QSAR and QSTR study of pyrimidine derivatives to improve their therapeutic index as antileishmanial agents
inferred← citeshttps://doi.org/10.1007/s00044-013-0610-8openalex-snapshot
QSAR and QSTR study of selenocyanate derivatives to improve their therapeutic index as anti-leishmanial agents
inferred← citeshttps://doi.org/10.1007/s00453-004-1097-yopenalex-snapshot
A Conjecture on Wiener Indices in Combinatorial Chemistry
inferred← citeshttps://doi.org/10.1007/s00894-006-0105-3openalex-snapshot
QSAR modeling of AT1 receptor antagonists using ANN
inferred← citeshttps://doi.org/10.1007/s10822-018-0127-9openalex-snapshot
How medicinal chemists learned about log P
inferred← citeshttps://doi.org/10.1007/s11030-009-9112-5openalex-snapshot
Fragment-based QSAR: perspectives in drug design
inferred← citeshttps://doi.org/10.1007/s11030-010-9234-9openalex-snapshot
Genetic algorithm optimization in drug design QSAR: Bayesian-regularized genetic neural networks (BRGNN) and genetic algorithm-optimized support vectors machines (GA-SVM)
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/s12039-015-0893-zopenalex-snapshot
QSAR study of prolylcarboxypeptidase inhibitors by genetic algorithm: Multiple linear regressions
inferred← citeshttps://doi.org/10.1007/s13721-019-0212-6openalex-snapshot
Multi-linear regression model, molecular binding interactions and ligand-based design of some prominent compounds against Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1016/b978-0-12-801559-9.00004-1openalex-snapshot
Genetic Algorithm Optimization of Bayesian-Regularized Artificial Neural Networks in Drug Design
inferred← citeshttps://doi.org/10.1016/b978-0-32-390257-1.00025-5openalex-snapshot
Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel's incompleteness theorems
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/b978-0-323-95161-6.00006-0openalex-snapshot
QSAR and ANN-based molecular modeling
inferred← citeshttps://doi.org/10.1016/b978-0-323-95161-6.00019-9openalex-snapshot
Theories methods and the parameters of quantitative structure–activity relationships and artificial neural network
inferred← citeshttps://doi.org/10.1016/j.arabjc.2010.12.005openalex-snapshot
QSAR studies of some side chain modified 7-chloro-4-aminoquinolines as antimalarial agents
inferred← citeshttps://doi.org/10.1016/j.arabjc.2013.01.015openalex-snapshot
QSAR and docking studies of coumarin derivatives as potent HIV-1 integrase inhibitors
inferred← citeshttps://doi.org/10.1016/j.arabjc.2015.02.016openalex-snapshot
QSAR study of the non-peptidic inhibitors of procollagen C-proteinase based on Multiple linear regression, principle component regression, and partial least squares
inferred← citeshttps://doi.org/10.1016/j.bjbas.2018.08.005openalex-snapshot
Computational studies on α-aminoacetamide derivatives with anticonvulsant activities
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.01.009openalex-snapshot
QSAR study on tadpole narcosis using PI index: a case of heterogenous set of compounds
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.02.010openalex-snapshot
QSAR study on phenolic activity: need of positive hydrophobic term (logP) in QSAR
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.2007.08.060openalex-snapshot
Hologram QSAR model for the prediction of human oral bioavailability
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.05.067openalex-snapshot
2D-QSAR and 3D-QSAR/CoMFA analyses of the N-terminal substituted anthranilic acid based CCK1 receptor antagonists: ‘Hic Rhodus, hic saltus’
inferred← citeshttps://doi.org/10.1016/j.bmcl.2004.10.032openalex-snapshot
QSAR study on pKa vis-à-vis physiological activity of sulfonamides: a dominating role of surface tension (inverse steric parameter)
inferred← citeshttps://doi.org/10.1016/j.bmcl.2004.12.056openalex-snapshot
QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.05.136openalex-snapshot
Study on supramolecular complexing ability vis-à-vis estimation of pKa of substituted sulfonamides: Dominating role of Balaban index (J)
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.05.053openalex-snapshot
Quantitative structure–activity relationship study of phloroglucinol-terpene adducts as anti-leishmanial agents
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.cclet.2025.110996openalex-snapshot
Fenton-like process in antibiotic-containing wastewater treatment: Applications and toxicity evaluation
inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.09.005openalex-snapshot
Correlation ranking procedure for factor selection in PC-ANN modeling and application to ADMETox evaluation
inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.04.016openalex-snapshot
A chemometric approach to prediction of transmembrane pressure in membrane bioreactors
inferred← citeshttps://doi.org/10.1016/j.dam.2006.08.003openalex-snapshot
Wiener indices of balanced binary trees
inferred← citeshttps://doi.org/10.1016/j.ejmech.2006.07.001openalex-snapshot
Quantitative structure activity relationship studies of aryl heterocycle-based thrombin inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.01.028openalex-snapshot
An atom counting strategy towards analyzing the biological activity of sex hormones
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.02.013openalex-snapshot
Exploring three-dimensional quantitative structural activity relationship (3D-QSAR) analysis of SCH 66336 (Sarasar) analogues of farnesyltransferase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.02.015openalex-snapshot
Quantitative structure–activity relationship (QSAR) of aryl alkenyl amides/imines for bacterial efflux pump inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.03.001openalex-snapshot
QSAR study of antioxidant activity of wine polyphenols
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.10.022openalex-snapshot
Synthesis, antimicrobial evaluation and QSAR study of some 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.05.029openalex-snapshot
Quantitative structure–activity relationship analysis of aryl alkanol piperazine derivatives with antidepressant activities
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.11.019openalex-snapshot
Modeling the antileishmanial activity screening of 5-nitro-2-heterocyclic benzylidene hydrazides using different chemometrics methods
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.010openalex-snapshot
QSAR study of isatin analogues as in vitro anti-cancer agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.066openalex-snapshot
Application of PC-ANN and PC-LS-SVM in QSAR of CCR1 antagonist compounds: A comparative study
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.04.024openalex-snapshot
Validated QSAR analysis of some diaryl substituted pyrazoles as CCR2 inhibitors by various linear and nonlinear multivariate chemometrics methods
inferred← citeshttps://doi.org/10.1016/j.heliyon.2020.e03639openalex-snapshot
Quantum modelling and molecular docking evaluation of some selected quinoline derivatives as anti-tubercular agents
inferred← citeshttps://doi.org/10.1016/j.heliyon.2020.e05032openalex-snapshot
Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2′-substituted triclosan derivatives
inferred← citeshttps://doi.org/10.1016/j.jelechem.2006.09.006openalex-snapshot
Cyclic voltammetric, computational, and quantitative structure–electrochemistry relationship studies of the reduction of several 9,10-anthraquinone derivatives
inferred← citeshttps://doi.org/10.1016/j.jics.2022.100343openalex-snapshot
Molecular structural investigations of quinoxaline derivatives through 3D-QSAR, molecular docking, ADME prediction and pharmacophore modeling studies for the search of novel antimalarial agent
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2013.03.003openalex-snapshot
New bifunctional metalloproteinase inhibitors: an integrated approach towards biological improvements and cancer therapy
inferred← citeshttps://doi.org/10.1016/j.jksus.2018.08.010openalex-snapshot
Theoretical modeling for predicting the activities of some active compounds as potent inhibitors against Mycobacterium tuberculosis using GFA-MLR approach
inferred← citeshttps://doi.org/10.1016/j.jlumin.2010.09.036openalex-snapshot
Application of quantitative structure–activity relationship to the determination of binding constant based on fluorescence quenching
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.05.002openalex-snapshot
QSAR study of PETT derivatives as potent HIV-1 reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1016/j.jphotochem.2004.10.003openalex-snapshot
Radiolysis and photolysis studies on active transient species of diethylstilbestrol
inferred← citeshttps://doi.org/10.1016/j.molcata.2009.01.021openalex-snapshot
Quantitative structure–activity relationship studies on ironporphyrin-catalyzed cyclohexane oxidation with PhIO
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.11.072openalex-snapshot
Quantitative structure–activity relationship of the curcumin-related compounds using various regression methods
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.prostaglandins.2019.106364openalex-snapshot
Evaluation of analgesic and antiplatelet activity of 2-((3-(chloromethyl)benzoyl)oxy)benzoic acid
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.06.039openalex-snapshot
Molecular modeling and QSAR analysis of the anticonvulsant activity of some N-phenyl-N′-(4-pyridinyl)-urea derivatives
inferred← citeshttps://doi.org/10.1016/j.tox.2023.153676openalex-snapshot
Development of a read-across-derived classification model for the predictions of mutagenicity data and its comparison with traditional QSAR models and expert systems
inferred← citeshttps://doi.org/10.1016/s0065-2725(04)87001-6openalex-snapshot
The Literature of Heterocyclic Chemistry, Part VIII, 1999–2001
inferred← citeshttps://doi.org/10.1016/s0968-0896(01)00109-2openalex-snapshot
QSAR of anticancer compounds. bis(11-oxo-11H-indeno[1,2-b]quinoline-6-carboxamides), bis(phenazine-1-carboxamides), and bis(naphthalimides)
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/s1359-6446(01)01961-4openalex-snapshot
Rational drug discovery revisited: interfacing experimental programs with bio- and chemo-informatics
inferred← citeshttps://doi.org/10.1016/s1452-3981(23)19583-6openalex-snapshot
A Simple and Robust Model for Predicting the Reduction Potential of Quinones Family; Electrophilicity Index Effect
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/ci020020fopenalex-snapshot
The Nonpolar Resonance Effects and the Non-Hammett Behaviors
inferred← citeshttps://doi.org/10.1021/ci050478sopenalex-snapshot
QSAR and SAR Studies on the Reduction of Some Aromatic Nitro Compounds by Xanthine Oxidase
inferred← citeshttps://doi.org/10.1021/ci060132xopenalex-snapshot
A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models
inferred← citeshttps://doi.org/10.1021/ci700083nopenalex-snapshot
Identifying P-Glycoprotein Substrates Using a Support Vector Machine Optimized by a Particle Swarm
inferred← citeshttps://doi.org/10.1021/cr000025gopenalex-snapshot
Comparative QSAR: Angiotensin II Antagonists
inferred← citeshttps://doi.org/10.1021/cr0102009openalex-snapshot
Chem-Bioinformatics: Comparative QSAR at the Interface between Chemistry and Biology
inferred← citeshttps://doi.org/10.1021/cr020464aopenalex-snapshot
Cyclooxygenase (COX) Inhibitors: A Comparative QSAR Study
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/es015848hopenalex-snapshot
Modes of Action in Ecotoxicology: Their Role in Body Burdens, Species Sensitivity, QSARs, and Mixture Effects
inferred← citeshttps://doi.org/10.1021/ja304808uopenalex-snapshot
Effects of Charge Separation, Effective Concentration, and Aggregate Formation on the Phase Transfer Catalyzed Alkylation of Phenol
inferred← citeshttps://doi.org/10.1021/jf8022194openalex-snapshot
Prediction of Fungicidal Activities of Rice Blast Disease Based on Least-Squares Support Vector Machines and Project Pursuit Regression
inferred← citeshttps://doi.org/10.1021/jo0604991openalex-snapshot
Substituent Effects on the Basicity of 3,7-Diazabicyclo[3.3.1]nonanes
inferred← citeshttps://doi.org/10.1021/jo2005457openalex-snapshot
A Systematic Investigation of Quaternary Ammonium Ions as Asymmetric Phase-Transfer Catalysts. Application of Quantitative Structure Activity/Selectivity Relationships
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/srep04965openalex-snapshot
Selective Small Molecule Compounds Increase BMP-2 Responsiveness by Inhibiting Smurf1-mediated Smad1/5 Degradation
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/10.1080/00397911.2019.1610176openalex-snapshot
Novel two step synthesis of bis/Mono 1-aryl-1H-tetrazole-5-carboxylic acid
inferred← citeshttps://doi.org/10.1080/03601234.2025.2489259openalex-snapshot
Development of an Interpretable QSAR Model for Predicting Acute Oral Toxicity of Organophosphates in Rats Based on GA-MLR Algorithm
inferred← citeshttps://doi.org/10.1080/07391102.2013.849618openalex-snapshot
Pharmacophore-similarity-based QSAR (PS-QSAR) for group-specific biological activity predictions
inferred← citeshttps://doi.org/10.1080/07391102.2016.1166986openalex-snapshot
QSAR models on H4receptor antagonists associated with inflammation and anaphylaxis
inferred← citeshttps://doi.org/10.1080/10590500701201828openalex-snapshot
The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens
inferred← citeshttps://doi.org/10.1080/10611860310001648248openalex-snapshot
Classification Analysis of P-Glycoprotein Substrate Specificity
inferred← citeshttps://doi.org/10.1080/10629360903278735openalex-snapshot
Quantitative structure–activity relationship (QSAR) for insecticides: development of predictive in vivo insecticide activity models
inferred← citeshttps://doi.org/10.1080/1062936x.2013.815656openalex-snapshot
Cytokines in terms of QSAR. Review, evaluation and comparative studies
inferred← citeshttps://doi.org/10.1080/10826076.2010.503744openalex-snapshot
THE EFFECT OF THE CHAIN LENGTH OF BONDED PHASE ON RETENTION OF AROMATIC SOLUTES IN RP LC WITH PURE WATER AS MOBILE PHASE
inferred← citeshttps://doi.org/10.1080/22297928.2012.10648250openalex-snapshot
Quantitative Structure-Activity Relationship Study of Amino Acid Derivatives as Histone Deacetylase Inhibitors using the Genetic Algorithm – Multiple Linear Regression
inferred← citeshttps://doi.org/10.1109/icsmc.2009.5346852openalex-snapshot
Recognition of drug-target interaction patterns using genetic algorithm-optimized Bayesian-regularized neural networks and support vector machines
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00770.xopenalex-snapshot
Synthesis, Evaluation of Pharmacological Activities and Quantitative Structure–Activity Relationship Studies of a Novel Group of bis(4‐Nitroaryl‐1,4‐dihyropyridine)
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00799.xopenalex-snapshot
In Silico Quantitative Structure–Toxicity Relationship Study of Aromatic Nitro Compounds
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00871.xopenalex-snapshot
Quantitative Structure–Activity Relationship Studies on 2‐Amino‐6‐arylsulfonylbenzonitriles as Human Immunodeficiency Viruses Type 1 Reverse Transcriptase Inhibitors Using Descriptors Obtained from Substituents and Whole Molecular Structures
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2010.01053.xopenalex-snapshot
QSAR Analysis for Some Diaryl‐substituted Pyrazoles as CCR2 Inhibitors by GA‐Stepwise MLR
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01155.xopenalex-snapshot
Study of Human Dopamine Sulfotransferases Based on Gene Expression Programming
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01284.xopenalex-snapshot
QSAR Study of 4‐Aryl‐4H‐Chromenes as a New Series of Apoptosis Inducers Using Different Chemometric Tools
inferred← citeshttps://doi.org/10.1134/s0036024411110021openalex-snapshot
Development of a computational approach to predict blood-brain permeability on anti-viral Nucleoside Analogues
inferred← citeshttps://doi.org/10.1155/2019/5173786openalex-snapshot
A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach
inferred← citeshttps://doi.org/10.11606/d.46.2003.tde-12082008-140635openalex-snapshot
Estudo comparativo de parâmetros hipidrofóbicos e, relacionados à ionização, de série de derivados da procaína com atividade bloqueadora neuromuscular
inferred← citeshttps://doi.org/10.11606/d.76.2007.tde-22032007-112055openalex-snapshot
Desenvolvimento de modelos in silico de propriedades de ADME para a triagem de novos candidatos a fármacos
inferred← citeshttps://doi.org/10.11606/t.76.2011.tde-19102011-141448openalex-snapshot
Modelagem >i /i< de propriedades farmacocinéticas para a avaliação de candidatos a novos fármacos
inferred← citeshttps://doi.org/10.11606/t.76.2017.tde-11052017-140338openalex-snapshot
Estudos computacionais e experimentais da permeabilidade celular de candidatos a fármacos
inferred← citeshttps://doi.org/10.1177/1087057110368994openalex-snapshot
Molecular Modeling and Structure-Activity Relationship of Podophyllotoxin and Its Congeners
inferred← citeshttps://doi.org/10.1186/1752-153x-5-29openalex-snapshot
Residual-QSAR. Implications for genotoxic carcinogenesis
inferred← citeshttps://doi.org/10.1186/s40199-015-0111-zopenalex-snapshot
A study on quantitative structure–activity relationship and molecular docking of metalloproteinase inhibitors based on L-tyrosine scaffold
inferred← citeshttps://doi.org/10.1186/s40199-017-0182-0openalex-snapshot
Prediction of new Hsp90 inhibitors based on 3,4-isoxazolediamide scaffold using QSAR study, molecular docking and molecular dynamic simulation
inferred← citeshttps://doi.org/10.1186/s43094-020-00027-zopenalex-snapshot
Computational modeling and ligand-based design of some novel hypothetical compound as prominent inhibitors against Mycobacterium tuberculosis
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/b21418-4openalex-snapshot
Chemical Orthogonal Spaces for Structure–Activity Relationship (COS-SAR)
inferred← citeshttps://doi.org/10.1246/bcsj.75.567openalex-snapshot
Hydrophobicity and Structure of 1,2,4-Triazole Derivatives Bearing 1-Carbamoyl and 3-Sulfonyl Groups
inferred← citeshttps://doi.org/10.1246/bcsj.80.303openalex-snapshot
Quantitative Structure–Property Relationship Prediction of the Half-Wave Potential for Substituted Nitrobenzenes in Five Nonaqueous Solvents
inferred← citeshttps://doi.org/10.12991/mpj.2018.60openalex-snapshot
QSAR studies of novel iminochromene derivatives as as carbonyl reductase 1 (CBR1) inhibito
inferred← citeshttps://doi.org/10.1365/s10337-006-0817-7openalex-snapshot
Determination of Retention Factors of s-Triazines Homologous Series in Water Using a Numerical Method Basing on Ościk's Equation
inferred← citeshttps://doi.org/10.1515/pac-2021-0112openalex-snapshot
Molecular spaces and the dimension paradox
inferred← citeshttps://doi.org/10.1517/17425255.2010.486400openalex-snapshot
Alternatives to the carcinogenicity bioassay: in silico methods, and the in vitro and in vivo mutagenicity assays
inferred← citeshttps://doi.org/10.17615/w4vm-f755openalex-snapshot
The QSARome of the receptorome: Quantitative structure-activity relationship modeling of multiple ligand sets acting at multiple receptors
inferred← citeshttps://doi.org/10.17615/y3bk-qg43openalex-snapshot
New tylophorine analogs as potential antitumor agents
inferred← citeshttps://doi.org/10.17678/beuscitech.47133openalex-snapshot
Quantitative structure activity relationships of cytotoxicity effect on various cancer cells of some imidazo[1,2-?]pyrazine derivatives
inferred← citeshttps://doi.org/10.2116/analsci.23.1091openalex-snapshot
Prediction of Acute in vivo Toxicity of Some Amine and Amide Drugs to Rats by Multiple Linear Regression, Partial Least Squares and an Artificial Neural Network
inferred← citeshttps://doi.org/10.21608/ejchem.2019.6296.1531openalex-snapshot
Geometrical and Topological Descriptors for Activities Modeling of some Potent Inhibitors against Mycobacterium Tuberculosis: A Genetic Functional Approach
inferred← citeshttps://doi.org/10.21608/ejchem.2022.108438.4957openalex-snapshot
QSAR of antioxidant activity of some novel sulfonamide derivatives.
inferred← citeshttps://doi.org/10.2174/0115680266251327231017053718openalex-snapshot
Quantitative Structure Activity/Toxicity Relationship through Neural Networks for Drug Discovery or Regulatory Use
inferred← citeshttps://doi.org/10.2174/0115680266251348231026045329openalex-snapshot
QSAR Studies of Nitric Oxide Synthase Inhibitors
inferred← citeshttps://doi.org/10.2174/0929867325666181031132823openalex-snapshot
The Structural Details of Aspirin Molecules and Crystals
inferred← citeshttps://doi.org/10.2174/1381612825666190902162105openalex-snapshot
Recent Advances in System Based Study for Anti-Malarial Drug Development Process
inferred← citeshttps://doi.org/10.2174/156802609789207127openalex-snapshot
Structure-Based Drug Design Strategies in Medicinal Chemistry
inferred← citeshttps://doi.org/10.2174/156802610790232233openalex-snapshot
Hydrophobicity - Shake Flasks, Protein Folding and Drug Discovery
inferred← citeshttps://doi.org/10.2174/1570180811666131217003010openalex-snapshot
QSAR Study on Diketo Acid and Carboxamide Derivatives as Potent HIV- 1 Integrase Inhibitor
inferred← citeshttps://doi.org/10.2174/1875036201307010063openalex-snapshot
QSAR and its Role in Target-Ligand Interaction
inferred← citeshttps://doi.org/10.22399/ijcesen.5303openalex-snapshot
Ab Initio and Density Functional Theory Investigation of the Structural, Vibrational, and Electronic Properties of Thiohydantoin: A Quantum Chemical Approach to Molecular Reactivity and Substituent Effects
inferred← citeshttps://doi.org/10.23880/macij-16000136openalex-snapshot
Drug Design: An Overview
inferred← citeshttps://doi.org/10.2478/s11532-008-0095-3openalex-snapshot
Quantitative structure-property relationship study on the determination of binding constant by fluorescence quenching
inferred← citeshttps://doi.org/10.31031/nacs.2020.05.000604openalex-snapshot
Steric Influence on Anti-Cancer Activity of Phenyl Acridine Derivatives
inferred← citeshttps://doi.org/10.33435/tcandtc.1492847openalex-snapshot
Computational Study of Potential MAO-B Inhibitors Based on 4-(3-Nitrophenyl) Thiazol-2-ylhydrazone.
inferred← citeshttps://doi.org/10.3390/biophysica4040034openalex-snapshot
In Silico Design of Novel Piperazine-Based mTORC1 Inhibitors Through DFT, QSAR and ADME Investigations
inferred← citeshttps://doi.org/10.3390/ijms12085098openalex-snapshot
Alert-QSAR. Implications for Electrophilic Theory of Chemical Carcinogenesis
inferred← citeshttps://doi.org/10.3390/ijms12129533openalex-snapshot
Introducing Catastrophe-QSAR. Application on Modeling Molecular Mechanisms of Pyridinone Derivative-Type HIV Non-Nucleoside Reverse Transcriptase Inhibitors
inferred← citeshttps://doi.org/10.3390/ijms13055789openalex-snapshot
Relationships Between Base-Catalyzed Hydrolysis Rates or Glutathione Reactivity for Acrylates and Methacrylates and Their NMR Spectra or Heat of Formation
inferred← citeshttps://doi.org/10.3390/ijms20092328openalex-snapshot
Non-Linear Quantitative Structure–Activity Relationships Modelling, Mechanistic Study and In-Silico Design of Flavonoids as Potent Antioxidants
inferred← citeshttps://doi.org/10.3390/ijms9122407openalex-snapshot
QSAR Study of Antimicrobial 3-Hydroxypyridine-4-one and 3-Hydroxypyran-4-one Derivatives Using Different Chemometric Tools
inferred← citeshttps://doi.org/10.3390/molecules16086603openalex-snapshot
Quantitative Structure Inter-Activity Relationship (QSInAR). Cytotoxicity Study of Some Hemisynthetic and Isolated Natural Steroids and Precursors on Human Fibrosarcoma Cells HT1080
inferred← citeshttps://doi.org/10.3390/ph15080979openalex-snapshot
Chelation of Zinc with Biogenic Amino Acids: Description of Properties Using Balaban Index, Assessment of Biological Activity on Spirostomum Ambiguum Cellular Biosensor, Influence on Biofilms and Direct Antibacterial Action
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