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Comparative QSAR: Toward a Deeper Understanding of Chemicobiological Interactions

https://doi.org/10.1021/cr9400976
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Haftfestigkeit organischer Radikale und Reaktionsfähigkeit. I. Addition von Schwefelwasserstoff an Nitrile und Verseifung von Estern
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Haftfestigkeit organischer Radikale und Reaktionsfähigkeit. II. Verseifung von Estern, Addition von Schwefelwasserstoff an Nitrile und Umwandlung von Alkylchloriden in Äther
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Ortho‐Effekt und Reaktionsfähigkeit. I. Über Größe und Ursachen des Ortho‐Effektes bei der hydrolyse aromatischer Ester
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α-Chymotrypsin: A Case Study of Substituent Constants and Regression Analysis in Enzymic Structure—Activity Relationships
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Role of Hydrophobic Interactions in Enzyme Inhibition by Drugs
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Hydrophobicity and Central Nervous System Agents: On the Principle of Minimal Hydrophobicity in Drug Design
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N-(2-Hydroxy-5-Chlorobenzylidine)-Anilines and N-(2-Hydroxy-5-Chlorobenzy 1)-Anilines
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Thiazole carboxanilide fungicides: A new structure—activity relationship for succinate dehydrogenase inhibitors
inferredcites →https://doi.org/10.1002/qsar.19850040302openalex-snapshot
Multiple Regression and Principal Component Analysis of Antibacterial Activities of Sulfones and Sulfonamides in Whole Cell and Cell‐Free Systems of Various DDS Sensitive and Resistant Bacterial Strains
inferredcites →https://doi.org/10.1002/qsar.19850040402openalex-snapshot
QSAR Analysis of the Subtilisin Hydrolysis of X‐Phenyl Hippurates
inferredcites →https://doi.org/10.1002/qsar.19890080102openalex-snapshot
Inhibition of Carbonic Anhydrase by Substituted Benzenesulfonamides. A Reinvestigation by QSAR and Molecular Graphics Analysis
inferredcites →https://doi.org/10.1002/qsar.19910100410openalex-snapshot
Comprehensive Medicinal Chemistry
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The influence of steric and electronic factors on acidity. I. β‐arylthio‐, β‐arylsulfinyl‐ and β‐arylsulfonyl‐acrylic acids. Transmission of substituent effects by S, SO and SO2, and effect of cis‐ trans geometry
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On the reactivity of organophosphorus compounds. Part III: Application of the Hammett relation to the rates of alkaline hydrolysis of a number of diethyl substituted phenyl phosphates
inferredcites →https://doi.org/10.1016/0003-9861(73)90489-xopenalex-snapshot
Energy-dependent endocytosis in eythrocyte ghosts
inferredcites →https://doi.org/10.1016/0003-9861(75)90310-0openalex-snapshot
The deacylation of substituted benzoyl-α-chymotrypsins
inferredcites →https://doi.org/10.1016/0003-9861(82)90310-1openalex-snapshot
The use of crystallography, graphics, and quantitative structure-activity relationships in the analysis of the papain hydrolysis of X-phenyl hippurates
inferredcites →https://doi.org/10.1016/0003-9861(83)90349-1openalex-snapshot
The inhibition of alcohol dehydrogenase in vitro and in isolated hepatocytes by 4-substituted pyrazoles
inferredcites →https://doi.org/10.1016/0003-9861(84)90136-xopenalex-snapshot
Papain hydrolysis of X-phenyl-N-methanesulfonyl glycinates: A quantitative structure-activity relationship and molecular graphics analysis
inferredcites →https://doi.org/10.1016/0005-2728(93)90211-wopenalex-snapshot
Quantitative analysis of electron transport inhibition of rat-liver mitochondrial cytochrome bc1 complex by nitrophenols
inferredcites →https://doi.org/10.1016/0005-2744(74)90211-3openalex-snapshot
Maleimideinactivation of lactate dehydrogenase isozymes
inferredcites →https://doi.org/10.1016/0006-291x(73)90938-8openalex-snapshot
Concerning the rate limiting step in the hydrolysis of substituted phenyl acetates by acetylcholinesterase
inferredcites →https://doi.org/10.1016/0006-2952(75)90200-2openalex-snapshot
Inhibition of prostaglandin biosynthesis by 2-aryl-1,3-indandiones
inferredcites →https://doi.org/10.1016/0006-2952(80)90405-0openalex-snapshot
Generation of carbon monoxide during the microsomal metabolism of methylenedioxyphenyl compounds
inferredcites →https://doi.org/10.1016/0009-2797(81)90064-8openalex-snapshot
Mutagenicities of styrene oxide derivatives on bacterial test systems: Relationship between mutagenic potencies and chemical reactivity
inferredcites →https://doi.org/10.1016/0009-2797(85)90023-7openalex-snapshot
Quantitative structure-activity relationships of cysteine hydrolases. Ficin hydrolysis of X-phenyl-N-methanesulfonyl glycinates
inferredcites →https://doi.org/10.1016/0009-2797(88)90003-8openalex-snapshot
Trypsin hydrolysis of X-phenyl hippurates
inferredcites →https://doi.org/10.1016/0045-6535(90)90390-fopenalex-snapshot
QSAR for methyl- and/or chloro-substituted anilines and the polar narcosis mechanism of toxicity
inferredcites →https://doi.org/10.1016/0048-3575(75)90058-9openalex-snapshot
Structure-activity relationships of carboxamide fungicides and the succinic dehydrogenase complex of Cryptococcus laurentii and Ustilago maydis
inferredcites →https://doi.org/10.1016/0048-3575(80)90106-6openalex-snapshot
Quantitative structure-activity study of herbicidal N-aryl-3,4,5,6-tetrahydrophthalimides and related cyclic imides
inferredcites →https://doi.org/10.1016/0048-3575(84)90099-3openalex-snapshot
Quantitative structure-activity studies of benzoylphenylurea larvicides
inferredcites →https://doi.org/10.1016/0048-3575(85)90095-1openalex-snapshot
Quantitative structure-activity relationships of herbicidal N′-substituted phenyl-N-methoxy-N-methylureas
inferredcites →https://doi.org/10.1016/0167-4838(91)90022-ropenalex-snapshot
Separation of electronic and hydrophobic effects for the papain hydrolysis of substituted N-benzoylglycine esters
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/10.1016/0378-4274(87)90147-0openalex-snapshot
Structure—Activity relationships for mono alkylated or halogenated phenols
inferredcites →https://doi.org/10.1016/0378-4274(93)90034-uopenalex-snapshot
The toxicity of chlorophenols in V79 Chinese hamster cells
inferredcites →https://doi.org/10.1016/0378-4274(95)03356-popenalex-snapshot
The expanding role of quantitative structure-activity relationships (QSAR) in toxicology
inferredcites →https://doi.org/10.1016/b978-0-08-029222-9.50042-1openalex-snapshot
QSAR OF BACTERIAL FOLATE-SYNTHESIS INHIBITORS
inferredcites →https://doi.org/10.1016/s0008-6215(00)84313-xopenalex-snapshot
β-d-xylosidase from Bacillus pumilus prl b12: hydrolysis of aryl β-d-xylopyranosides
inferredcites →https://doi.org/10.1016/s0021-9258(18)61029-4openalex-snapshot
Chymotrypsin hydrolysis of X-phenyl hippurates. A quantitative structure-activity relationship and molecular graphics analysis.
inferredcites →https://doi.org/10.1016/s0021-9258(18)61927-1openalex-snapshot
Mechanism of Action of p-Hydroxybenzoate Hydroxylase from Pseudomonas putida
inferredcites →https://doi.org/10.1016/s0021-9258(18)94406-6openalex-snapshot
D-Amino Acid Oxidase
inferredcites →https://doi.org/10.1016/s0021-9258(19)85639-9openalex-snapshot
On the mechanism of action of cytochrome P-450. Spectral intermediates in the reaction of P-450LM2 with peroxy compounds.
inferredcites →https://doi.org/10.1016/s0026-895x(25)10270-8openalex-snapshot
Quantitative structure-activity relationships and molecular graphics in ligand receptor interactions: amidine inhibition of trypsin.
inferredcites →https://doi.org/10.1016/s0026-895x(25)10455-0openalex-snapshot
Purification, physicochemical, and kinetic properties of liver acetyl-CoA:arylamine N-acetyltransferase from rapid acetylator rabbits.
inferredcites →https://doi.org/10.1016/s0026-895x(25)12553-4openalex-snapshot
A quantitative structure-activity relationship and molecular graphics study of carbonic anhydrase inhibitors.
inferredcites →https://doi.org/10.1016/s0026-895x(25)13073-3openalex-snapshot
Human and rat liver phenol sulfotransferase: structure-activity relationships for phenolic substrates.
inferredcites →https://doi.org/10.1016/s0026-895x(25)14378-2openalex-snapshot
A Comparison of the Inhibition of Bovine and Murine Leukemia Dihydrofolate Reductase by 4,6-Diamino-1,2-dihydro-2,2-dimethyl-1-(3-X-phenyl)-s-Triazines
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Thiopurine methyltransferase. Aromatic thiol substrates and inhibition by benzoic acid derivatives.
inferredcites →https://doi.org/10.1016/s0026-895x(25)14783-4openalex-snapshot
Prediction of in Vitro Activity of Sulfonamides, Using Hammett Constants or Spectrophotometric Data of the Basic Amines for Calculation
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Correlation of cholinesterase inhibition and toxicity in insects and mammals
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/bi00606a033openalex-snapshot
Effects of substituents on the rates of deacylation of substituted benzoyl papains. Role of a carboxylate residue in the catalytic mechanism
inferredcites →https://doi.org/10.1021/bi00735a002openalex-snapshot
Leaving group specificity in the chymotrypsin-catalyzed hydrolysis of peptides. Stereochemical interpretation
inferredcites →https://doi.org/10.1021/bi00755a005openalex-snapshot
Kinetic studies of bovine carbonic anhydrase catalyzed hydrolyses of p-substituted phenyl esters
inferredcites →https://doi.org/10.1021/bi00819a009openalex-snapshot
Nonpolar effects in reactions of the sulfhydryl group of papain
inferredcites →https://doi.org/10.1021/bi00865a027openalex-snapshot
Studies on Crystalline D-Amino Acid Oxidase. III. Substrate Specificity and σ-ρ Relationship*
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The Effect of Substituents on the Deacylation of Benzoyl-Chymotrypsins
inferredcites →https://doi.org/10.1021/bk-1989-0413.ch020openalex-snapshot
Quantitative Structure—Activity Relationships for the Cytotoxicity of Substituted Aniline Mustards in Tissue Culture
inferredcites →https://doi.org/10.1021/bk-1995-0589.ch020openalex-snapshot
Comparative Quantitative Structure—Activity Relationship
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/c160053a004openalex-snapshot
Computerized Management of Structure-Activity Data. III. Computerized Decoding and Manipulation of Ring Structures Coded in WLN
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A survey of Hammett substituent constants and resonance and field parameters
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A Reëxamination of the Hammett Equation.
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Linear Free Energy Relationships.
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The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients
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Rates and products of acetolysis of threo-3-aryl-2-butyl brosylates. An experimental approach to the magnitude of rate accelerations attributable to aryl participation in the acetolysis and the stereochemical consequences
inferredcites →https://doi.org/10.1021/ja01090a035openalex-snapshot
The Use of Substituent Constants and Regression Analysis in the Study of Enzymatic Reaction Mechanisms
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The Electrical Effect of the Trimethylsilyl Group. II.
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The σ-Constants of the Cyano Group
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The Electrical Effect of the Trimethylsilyl Group
inferredcites →https://doi.org/10.1021/ja01248a031openalex-snapshot
The Acidic Dissociation Constants of Phenoxyacetic Acid and its Derivatives
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Conjugative Transmission in Cyclopropane Systems
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Effect of Nuclear Substituion on the Rate of Oxidation of α-Phenylethanol by Chromium Trioxide1a
inferredcites →https://doi.org/10.1021/jf00070a034openalex-snapshot
Quantitative structure-activity relationship of photosystem II inhibitors in chloroplasts and its link to herbicidal action
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Aminopyrazolones: novel photosystem II inhibitors
inferredcites →https://doi.org/10.1021/jf00121a034openalex-snapshot
Quantitative structure-activity relationships in the inhibition of photosystem II in chloroplasts by phenylureas
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/jf60133a011openalex-snapshot
Insecticide Activity and Structure, Para-Substituted Meta-Xylenyl Diethyl Phosphates and N-Methylcarbamates as Anticholinesterases and Insecticides
inferredcites →https://doi.org/10.1021/jf60183a043openalex-snapshot
Insecticidal, anticholinesterase, and hydrolytic properties of S-aryl phosphoramidothioates
inferredcites →https://doi.org/10.1021/jm00038a021openalex-snapshot
(6,7-Diaryldihydropyrrolizin-5-yl)acetic Acids, a Novel Class of Potent Dual Inhibitors of Both Cyclooxygenase and 5-Lipoxygenase
inferredcites →https://doi.org/10.1021/jm00139a018openalex-snapshot
Comparison of mutagenic and carcinogenic activities of aniline mustards
inferredcites →https://doi.org/10.1021/jm00155a005openalex-snapshot
A quantitative structure-activity relationship and molecular graphics analysis of hydrophobic effects in the interactions of inhibitors with alcohol dehydrogenase
inferredcites →https://doi.org/10.1021/jm00163a019openalex-snapshot
Hypoxia-selective antitumor agents. 3. Relationships between structure and cytotoxicity against cultured tumor cells for substituted N,N-bis(2-chloroethyl)anilines
inferredcites →https://doi.org/10.1021/jm00164a061openalex-snapshot
N-Phenyl-N'-pyridinylureas as anticonvulsant agents
inferredcites →https://doi.org/10.1021/jm00166a015openalex-snapshot
DNA-directed alkylating agents. 1. Structure-activity relationships for acridine-linked aniline mustards: consequences of varying the reactivity of the mustard
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Mutagenicity of substituted (o-phenylenediamine)platinum dichloride in the Ames test. A quantitative structure-activity analysis
inferredcites →https://doi.org/10.1021/jm00187a018openalex-snapshot
Relationship of nonspecific antiarrhythmic and negative inotropic activity with physicochemical parameters of propranolol analogs
inferredcites →https://doi.org/10.1021/jm00196a023openalex-snapshot
Structure-activity relationship of aniline mustards acting against B-16 melanoma in mice
inferredcites →https://doi.org/10.1021/jm00199a004openalex-snapshot
Structure-activity relationships in antitumor aniline mustards
inferredcites →https://doi.org/10.1021/jm00210a006openalex-snapshot
Inhibition of four human serine proteases by substituted benzamidines
inferredcites →https://doi.org/10.1021/jm00211a019openalex-snapshot
Quantitative structure-activity relations for 5-substituted 8-hydroxyquinolines as inhibitors of dental plaque
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Structure-activity relations in antifungal agents. A survey
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Linear free energy relations in the enzymic hydrolysis of substituted benzoylcholine esters
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Choline acetyltransferase inhibitors. Dimensional and substituent effects among styrylpyridine analogs
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Structure-activity relations in adenosine deaminase inhibitors
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Synthesis and Evaluation of Esters of N, N-Bis(2-chloroethyl)-p-aminophenol and N,N-Bis(2-bromoethyl)-p-aminophenol as Potential Antitumor Agents
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Inhibition of monoamine oxidase by N-(phenoxyethyl)cyclopropylamines. Correlation of inhibition with Hammett constants and partition coefficients
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Design of Active-Site-Directed Irreversible Enzyme Inhibitors.
inferredcites →https://doi.org/10.1021/jm00321a042openalex-snapshot
Synthesis of Potential Antineoplastic Agents. XIII. 1-{p-[Bis(2-chloroethyl)amino]benzyl}-pyridinium p-Toluenesulfonate and Related Compounds1,2
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Electronic Effects of para-Substituents on the Local Anesthetic Activity of 2-Diethylaminoethyl Benzoate and Related Compounds1a,1b
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Inhibition of human dihydrofolate reductase by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(substituted-phenyl)-s-triazines. A quantitative structure-activity relationship analysis
inferredcites →https://doi.org/10.1021/jm00369a019openalex-snapshot
Comparative structure-activity relationships of antifolate triazines inhibiting murine tumor cells sensitive and resistant to methotrexate
inferredcites →https://doi.org/10.1021/jm00377a004openalex-snapshot
Actinidin hydrolysis of substituted-phenyl hippurates: a quantitative structure-activity relationship and graphics comparison with hydrolysis by papain
inferredcites →https://doi.org/10.1021/jm00377a009openalex-snapshot
Structure-activity relationship of the ficin hydrolysis of phenyl hippurates. Comparison with papain, actinidin, and bromelain
inferredcites →https://doi.org/10.1021/jo00375a051openalex-snapshot
The use of sulfur-33 chemical shifts to determine pKa's of arenesulfonic acids
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Structure-activity relations in papain-ligand interactions
inferredcites →https://doi.org/10.1021/jo01019a043openalex-snapshot
Determination of Hammett ρ Values for Substituted Phenylmercapto-, Phenylsulfinyl-, and Phenylsulfonylacetic Acids
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Transmission of Electronic Effects by the Acetylenic Group. Rates of Alkaline Hydrolysis of m- and p-Substituted Ethyl Phenylpropiolates
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Transmission of Electronic Effects by the Cyclopropane Ring. Ionization Constants of m- and p-Substituted β-Phenylpropionic, cis- and trans-2-Phenylcyclopropanecarboxylic Acids in 50% Ethanol
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Notes- Rates of Hydrolysis of cis and trans-3- and 4-Substituted Ethyl Cinnamates
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Electronic Effects and Rates in the Diels-Alder Reaction1
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Rates of Alkaline Hydrolysis of meta- and para-Substituted Ethyl β-Phenylpropionates and Correlation with σ0 1
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Ionization Constants of 3- and 4-Substituted cis- and trans-Cinnamic Acids in 50% Ethanol
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Dissociation constants and infrared spectra of boron trifluoride complexes of substituted benzamides
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The acid dissociation constants of substituted (phenylthio)acetic and (phenylseleno)acetic acids
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365. The hydrolysis of arylsulphuric acids. Part III
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294. Studies of the ortho-effect. Part III. Alkaline hydrolysis of benzoic esters
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333. The activation energy of organic reactions. Part IV. Transmission of substituent influences in ester hydrolysis
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486. Aryl-2-halogenoalkylamines. Part XII. Some carboxylic derivatives of NN-di-2-chloroethylaniline
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817. The alkaline hydrolysis of nuclear-substituted ethyl cinnamates. The cumulative effects of substituents
inferredcites →https://doi.org/10.1039/p29720000272openalex-snapshot
Phenyl ester hydrolysis catalysed by alcalase. Case for electrophilic participation at ester carbonyl oxygen
inferredcites →https://doi.org/10.1039/p29730000025openalex-snapshot
Bacterial alkaline phosphatase. Part III. Kinetic studies with substituted phenyl phosphates and structurally related inhibitors
inferredcites →https://doi.org/10.1039/p29750000371openalex-snapshot
Transmission of electronic effects by the oxiran ring. Ionization constants of meta- and para-substituted 2,3-epoxy-3-phenylpropionic acids in 50% ethanol
inferredcites →https://doi.org/10.1039/p29760000723openalex-snapshot
Proteolytic enzymes: electrophilic participation in the acylation step
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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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Studies on sulphatases. 13. The hydrolysis of substituted phenyl sulphates by the arylsulphatase of Alcaligenes metalcaligenes
inferredcites →https://doi.org/10.1042/bj1240117openalex-snapshot
pH-dependence and structure–activity relationships in the papain-catalysed hydrolysis of anilides
inferredcites →https://doi.org/10.1073/pnas.70.2.517openalex-snapshot
Influence of Leaving-Group Electronic Effect on α-Chymotrypsin: Catalytic Constants of Specific Substrates
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Characteristics of the Amino Acid Transport System in the Mucosal Border of Rabbit Ileum
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Meta-sulfurpentafluorophenyl Diethyl Phosphate and Meta-sulfurpentafluorophenyl N-methylcarbamate as Insecticides and Anticholinesterases1
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Fungitoxicity and Structure-Activity Relationships of Some Oxathiin and Thiazole Derivatives
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Structure-Activity Relationship in the Auxin Activity of Mono-Substituted Phenylacetic Acids
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Effects of Ring Substituents on the Activity of Phenols as Inhibitors and Uncouplers of Mitochondrial Respiration
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THE SELECTION OF ARYLAMIDINOUREA ANTIMALARIALS BY THEIR PREDICTED PHYSICOCHEMICAL PROPERTIES
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A Note on the Tuberculostatic Activity of Benzoylhydrazides
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Some relationships between biological activity and physico-chemical properties of monosubstituted phenylisothiocyanates
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THE TRANSMISSION OF THE POLAR EFFECTS OF SUBSTITUENTS IN AROMATIC AND ARYLALIPHATIC CARBOXYLIC ACIDS: REACTIONS OF THE ACIDS WITH DIAZODIPHENYLMETHANE IN ETHANOL
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THE HYDROLYSIS OF SUBSTITUTED METHYL BENZENESULFONATES IN WATER
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The Hydrolysis of Benzoate Esters by Carboxypeptidase A and the pH-Rate Profile for the Hydrolysis of O-Hippuryl- L -3-phenyllactic Acid
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Chemical Constitution as Related to Growth Regulator Action
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Glycine Conjugation of the Substituted Benzoic Acid in Mice: Structure-Metabolism Relationship Study II.
inferredcites →https://doi.org/10.1248/cpb.15.295openalex-snapshot
Transport of Organic Compounds through Biological Membranes.I.Accumulative Uptake of S-Benzoylthiamine by Human Erythrocytes
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Biological Activities of Drugs. VIII. Structure-Activity Relationship of Sulfonamide Carbonic Anhydrase Inhibitors. (3)
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.24.3144openalex-snapshot
Effect of substituents on the hydrolysis of substituted phenyl .BETA.-acetylglucosaminides by bovine liver .BETA.-acetylglucosaminidase.
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Proteinase K from the MoldTritirachium albumLimber. Specificity and Mode of Action
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Quantitative Structure Activity Relationship of Diphenylamines as Inhibitors of Photosynthetic Electron Transport and Photophosphorylation
inferredcites →https://doi.org/10.1515/znc-1984-1-218openalex-snapshot
Effects of N-Aryl-N’ ,N’ -Dialkyl-1,2-Ethanediainines on ATP Formation in Chloroplasts. QSAR of Amine Uncouplers
inferredcites →https://doi.org/10.1584/jpestics.11.579openalex-snapshot
Structure-activity Relationships of N-Methyl-2′-methoxybenzanilides against Rice Blast
inferredcites →https://doi.org/10.1584/jpestics.9.517openalex-snapshot
Quantitative Structure-Activity Relationships of Substituted Phenylureas on the Hill Inhibitory Activity
inferredcites →https://doi.org/10.3109/03602539308993972openalex-snapshot
Quantitative Structure-Activity Relationships of Cytochrome P-450
inferredcites →https://doi.org/10.3109/10408448909037471openalex-snapshot
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
inferredcites →https://doi.org/10.3891/acta.chem.scand.04-0878openalex-snapshot
The Alkaline Hydrolysis of Phenyl beta-Glucosides. A Kinetic Investigation.

What points at this work

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

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Analysis of semivolatile organics in liquid radioactive residue using sorptive stir bar and solvent back-extraction
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Application of genetic algorithm-kernel partial least square as a novel nonlinear feature selection method: Activity of carbonic anhydrase II inhibitors
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Synthesis, antimicrobial evaluation and QSAR study of some 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives
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QSAR study of isatin analogues as in vitro anti-cancer agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.066openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.03.013openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.08.081openalex-snapshot
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Arctigenin derivative TZOA restores mitochondrial homeostasis to combat rhabdovirus infections
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Re-purposed phenobarbital-loaded squarticles: A novel approach for the topical management of chemotherapy-induced alopecia“
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SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL
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A new approach methodology (NAM) for carcinogenicity prediction of organic chemicals using the multiclass ARKA framework and machine-learning-based stacking regression
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Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS
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.jorganchem.2013.03.029openalex-snapshot
Toxicity of organometallic compounds: Correlation analysis via substituent constants
inferred← citeshttps://doi.org/10.1016/j.molstruc.2004.03.015openalex-snapshot
X-ray and 13C CP MAS investigations of structure of two genistein derivatives
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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
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The influences of the structure and activity of biologically active compounds on the assessment of inventive step
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Nonlinear Methods in the Analysis of Protein Sequences: A Case Study in Rubredoxins
inferred← citeshttps://doi.org/10.1016/s0009-2797(98)00027-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0009-2797(98)00085-4openalex-snapshot
Quantitative structure–activity relationships (QSAR) for 9-anilinoacridines: a comparative analysis
inferred← citeshttps://doi.org/10.1016/s0014-827x(00)00094-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0021-9673(01)00921-9openalex-snapshot
Quantitative structure–enantioselective retention relationships for chromatographic separation of arylalkylcarbinols on Pirkle type chiral stationary phases
inferred← citeshttps://doi.org/10.1016/s0027-5107(97)00118-8openalex-snapshot
QSAR treatment of multiple toxicities: the mutagenicity and cytotoxicity of quinolines
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00184-5openalex-snapshot
Modelling of the CCK antagonist activity of benzodiazepines on cerebral receptors
inferred← citeshttps://doi.org/10.1016/s0169-7439(02)00068-0openalex-snapshot
QSAR study of the calcium channel antagonist activity of some recently synthesized dihydropyridine derivatives. An application of genetic algorithm for variable selection in MLR and PLS methods
inferred← citeshttps://doi.org/10.1016/s0169-7439(98)00033-1openalex-snapshot
Modelling of the CCK antagonist activity of benzodiazepines on gastrin receptors
inferred← citeshttps://doi.org/10.1016/s0223-5234(98)80035-4openalex-snapshot
Quantum mechanical and QSAR study of some α-arylpropionic acids as anti-inflammatory agents
inferred← citeshttps://doi.org/10.1016/s0960-894x(02)00042-2openalex-snapshot
QSAR study on adenosine kinase inhibition of pyrrolo[2,3-d]pyrimidine nucleoside analogues using the hansch approach
inferred← citeshttps://doi.org/10.1016/s0968-0896(00)00114-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0968-0896(00)00248-0openalex-snapshot
Searching for allosteric effects via QSARs
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(01)00174-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0968-0896(01)00225-5openalex-snapshot
QSAR of the inhibition of angiogenesis by TNP-470 and ovalicin analogues: another example of an allosteric interaction
inferred← citeshttps://doi.org/10.1016/s0968-0896(02)00079-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/s0968-0896(99)00304-1openalex-snapshot
The use of ‘electronic nose’ sensor responses to predict the inhibition activity of alcohols on the cytochrome P-450 catalyzed p-hydroxylation of aniline
inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00122-xopenalex-snapshot
Enhancement of binary QSAR analysis by a GA-based variable selection method
inferred← citeshttps://doi.org/10.1016/s1383-5742(02)00008-xopenalex-snapshot
Carcinogenicity of the aromatic amines: from structure–activity relationships to mechanisms of action and risk assessment
inferred← citeshttps://doi.org/10.1021/acs.iecr.5c04602openalex-snapshot
Machine Learning-Based QSPR Modeling of log CMC Values of Per- and Polyfluoroalkyl Substances (PFASs) and the Identification of Property Cliffs
inferred← citeshttps://doi.org/10.1021/acs.jafc.4c02518openalex-snapshot
Leveraging In Silico Structure–Activity Models to Predict Acute Honey Bee (Apis mellifera) Toxicity for Agrochemicals
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c02155openalex-snapshot
Coarse-Grained Modeling of Drug Absorption into Plasticized PVC
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/ci000306popenalex-snapshot
Application of BCUT Metrics and Genetic Algorithm in Binary QSAR Analysis
inferred← citeshttps://doi.org/10.1021/ci000308+openalex-snapshot
Infrared Spectra as Chemical Descriptors for QSAR Models
inferred← citeshttps://doi.org/10.1021/ci020363dopenalex-snapshot
Structure−Activity Relationships for The Anti-HIV Activity of Flavonoids
inferred← citeshttps://doi.org/10.1021/ci900046uopenalex-snapshot
Bayesian Model Averaging for Ligand Discovery
inferred← citeshttps://doi.org/10.1021/ci9700790openalex-snapshot
The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA)
inferred← citeshttps://doi.org/10.1021/ci980090fopenalex-snapshot
Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling
inferred← citeshttps://doi.org/10.1021/ci980140gopenalex-snapshot
Binary Quantitative Structure−Activity Relationship (QSAR) Analysis of Estrogen Receptor Ligands
inferred← citeshttps://doi.org/10.1021/cr0000067openalex-snapshot
Chem-Bioinformatics and QSAR: A Review of QSAR Lacking Positive Hydrophobic Terms
inferred← citeshttps://doi.org/10.1021/cr000025gopenalex-snapshot
Comparative QSAR: Angiotensin II Antagonists
inferred← citeshttps://doi.org/10.1021/cr0101499openalex-snapshot
Nonlinear Signal Analysis Methods in the Elucidation of Protein Sequence−Structure Relationships
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/cr030440jopenalex-snapshot
Modeling Kinetics of Subcellular Disposition of Chemicals
inferred← citeshttps://doi.org/10.1021/cr3004339openalex-snapshot
Descriptor Selection Methods in Quantitative Structure–Activity Relationship Studies: A Review Study
inferred← citeshttps://doi.org/10.1021/cr9601021openalex-snapshot
Comparative QSAR: Radical Reactions of Benzene Derivatives in Chemistry and Biology
inferred← citeshttps://doi.org/10.1021/cr9703358openalex-snapshot
Comparative Quantitative Structure−Activity Relationship Studies on Anti-HIV Drugs
inferred← citeshttps://doi.org/10.1021/cr990028xopenalex-snapshot
Comparative QSAR Analysis of 5α-Reductase Inhibitors
inferred← citeshttps://doi.org/10.1021/jm0498811openalex-snapshot
Synthesis and Evaluation of the Affinity toward μ-Opioid Receptors of Atypical, Lipophilic Ligands Based on the Sequencec[-Tyr-Pro-Trp-Phe-Gly-]
inferred← citeshttps://doi.org/10.1021/jm990037yopenalex-snapshot
Structure−Activity Relationships for a Class of Inhibitors of Purine Nucleoside Phosphorylase
inferred← citeshttps://doi.org/10.1021/jo000512wopenalex-snapshot
Kinetics and Mechanism of Addition of Benzylamines to Benzylidene-1,3-indandiones in Acetonitrile
inferred← citeshttps://doi.org/10.1021/jo001541+openalex-snapshot
A Simple and Efficient Approach for the Synthesis of Fluorinated and Nonfluorinated Octaethylporphyrin-Based Benzochlorins with Variable Lipophilicity, Their in Vivo Tumor Uptake, and the Preliminary in Vitro Photosensitizing Efficacy
inferred← citeshttps://doi.org/10.1021/jo010234gopenalex-snapshot
Comparison of Quantum Chemical Parameters and Hammett Constants in Correlating pKaValues of Substituted Anilines
inferred← citeshttps://doi.org/10.1021/jo0161835openalex-snapshot
Competitive Reaction Pathways in the Nucleophilic Substitution Reactions of Aryl Benzenesulfonates with Benzylamines in Acetonitrile
inferred← citeshttps://doi.org/10.1021/jo0605288openalex-snapshot
An Efficient Computational Approach for the Evaluation of Substituent Constants
inferred← citeshttps://doi.org/10.1021/jo9000383openalex-snapshot
Electrophilic Substituent Constant σ+ of Electron Donor Substituents in Nonpolar Media
inferred← citeshttps://doi.org/10.1021/jo991823dopenalex-snapshot
Kinetics and Mechanism of the Addition of Benzylamines to Benzylidenemalononitriles in Acetonitrile
inferred← citeshttps://doi.org/10.1021/tx960104gopenalex-snapshot
Molecular Orbital Parameters as Predictors of Skin Sensitization Potential of Halo- and Pseudohalobenzenes Acting as SNAr Electrophiles
inferred← citeshttps://doi.org/10.1021/tx970210yopenalex-snapshot
Understanding and Estimating Membrane/Water Partition Coefficients: Approaches To Derive Quantitative Structure Property Relationships
inferred← citeshttps://doi.org/10.1023/a:1008762321231openalex-snapshot
Role of hydrophobic effects in mechanistic QSAR
inferred← citeshttps://doi.org/10.1023/a:1008789224614openalex-snapshot
Similarity versus docking in 3D virtual screening
inferred← citeshttps://doi.org/10.1023/a:1013105427633openalex-snapshot
Modeling of Substituent Effects: Self-Parametrization, a Case of Interdependence of the Coefficients, Illustrated on the Linear Plus Cross-Term Models
inferred← citeshttps://doi.org/10.1023/a:1022982200712openalex-snapshot
The Importance of Polarity/Polarizability Interaction on the Acidity Behavior of 9,10-Anthraquinone and 9-Anthrone Derivatives in Methanol-Water Mixed Solvents Using Target Factor Analysis and QSPR Approaches
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/10.1023/a:1026449704559openalex-snapshot
Comparison of binary and 2D QSAR analyses using inhibitors of human carbonic anhydrase II as a test case
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/nrc2394openalex-snapshot
Paul Ehrlich's magic bullet concept: 100 years of progress
inferred← citeshttps://doi.org/10.1038/s41598-024-85063-yopenalex-snapshot
Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs
inferred← citeshttps://doi.org/10.1039/a801684dopenalex-snapshot
Molecular orbital parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells
inferred← citeshttps://doi.org/10.1039/a906639jopenalex-snapshot
Kinetics and mechanism of the addition of benzylamines to β-nitrostyrenes in acetonitrile
inferred← citeshttps://doi.org/10.1039/a909541aopenalex-snapshot
Nucleophilic substitution reactions of anilino thioethers with anilines in methanol
inferred← citeshttps://doi.org/10.1039/b110080gopenalex-snapshot
Quantum topological molecular similarity. Part 4.See ref. 7 for Part 3. A QSAR study of cell growth inhibitory properties of substituted (E)-1-phenylbut-1-en-3-ones
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/d5cp01184aopenalex-snapshot
A machine learning-driven prediction of Hammett constants using quantum chemical and structural descriptors
inferred← citeshttps://doi.org/10.1055/a-0652-5290openalex-snapshot
QSAR Models for Nitrogen Containing Monophosphonate and Bisphosphonate Derivatives as Human Farnesyl Pyrophosphate Synthase Inhibitors Based on Monte Carlo Method
inferred← citeshttps://doi.org/10.1070/rc1999v068n06abeh000425openalex-snapshot
Molecular structure descriptors in the computer-aided design of biologically active compounds
inferred← citeshttps://doi.org/10.1080/10629361003770977openalex-snapshot
Quantitative structure-activity relationship studies of TIBO derivatives using support vector machines
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1564067openalex-snapshot
Design and development of novel focal adhesion kinase (FAK) inhibitors using Monte Carlo method with index of ideality of correlation to validate QSAR
inferred← citeshttps://doi.org/10.1080/17425255.2020.1785428openalex-snapshot
In silico models for genotoxicity and drug regulation
inferred← citeshttps://doi.org/10.1080/17460441.2018.1542428openalex-snapshot
Current approaches for choosing feature selection and learning algorithms in quantitative structure–activity relationships (QSAR)
inferred← citeshttps://doi.org/10.1080/20014091111686openalex-snapshot
Comparative QSAR: On the Toxicology of the Phenolic OH Moiety
inferred← citeshttps://doi.org/10.1089/ars.2009.2816openalex-snapshot
Flavonoids as Protein Kinase Inhibitors for Cancer Chemoprevention: Direct Binding and Molecular Modeling
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/bioinformatics/btg099openalex-snapshot
Putting the Predictive Toxicology Challenge into perspective: reflections on the results
inferred← citeshttps://doi.org/10.1111/fcp.12624openalex-snapshot
Vasorelaxant effect of trans‐4‐chloro‐β‐nitrostyrene, a synthetic nitroderivative, in rat thoracic aorta
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00735.xopenalex-snapshot
Exploring QSAR for Substituted 2‐Sulfonyl‐Phenyl‐Indol Derivatives as Potent and Selective COX‐2 Inhibitors Using Different Chemometrics Tools
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.1747-0285.2010.00960.xopenalex-snapshot
Comparative QSAR Studies on Toxicity of Phenol Derivatives Using Quantum Topological Molecular Similarity Indices
inferred← citeshttps://doi.org/10.1134/s0022476615050066openalex-snapshot
QSAR studies of HEPT derivatives as anti-HIV drugs using the RASMS method
inferred← citeshttps://doi.org/10.1134/s0022476617070204openalex-snapshot
QSAR study by the RASMS method of DABO derivatives as HIV-1 reverse transcriptase non-nucleoside inhibitors
inferred← citeshttps://doi.org/10.1134/s1068162009040062openalex-snapshot
Molecular descriptors of amino acids for the evaluation of the physicochemical parameters and biological activity of peptides
inferred← citeshttps://doi.org/10.1134/s1070363210120248openalex-snapshot
Computational methods and software in computer-aided combinatorial library design
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/10.11606/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/10.1186/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/10.1201/9780203010822.ch1openalex-snapshot
General Introduction to QSAR
inferred← citeshttps://doi.org/10.1201/9780203506219.ch5openalex-snapshot
Quantitative Structure–Activity Relationships
inferred← citeshttps://doi.org/10.1201/9780203506219.ch9openalex-snapshot
UV/Titanium Dioxide
inferred← citeshttps://doi.org/10.1201/9781420026283.ch5openalex-snapshot
Octanol/Water Partition Coefficients
inferred← citeshttps://doi.org/10.1201/b21418-3openalex-snapshot
Statistical Space for Multivariate Correlations
inferred← citeshttps://doi.org/10.1246/bcsj.71.191openalex-snapshot
Optimization of a Regression Model for a Quantitative Structure. Mutagenicity Relationship of Some Natural Amino Acids
inferred← citeshttps://doi.org/10.1248/cpb.50.1578openalex-snapshot
Hydrophobicity Parameters Determined by Reversed-Phase Liquid Chromatography. XV: Optimal Conditions for Prediction of log Poct by Using RP-HPLC Procedures.
inferred← citeshttps://doi.org/10.1248/cpb.51.1196openalex-snapshot
Hydrophobicity Parameters Determined by Reversed-Phase Liquid Chromatography. XVI: A New Hydrogen-Accepting Parameter for Monosubstituted Thiophenes and Furans for Correlating Retention Factors and Octanol-Water Partition Coefficients1)
inferred← citeshttps://doi.org/10.1248/cpb.53.398openalex-snapshot
Hydrogen-Bonding Abilities for Phenols Assessed by Quantitative Analyses of Their Partition Coefficients Derived from Different Partitioning Systems
inferred← citeshttps://doi.org/10.12677/acm.2023.1351226openalex-snapshot
QSAR Study of Novel Benzofuran Derivatives as Potent LSD1 Inhibitors
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/10.1365/s10337-005-0530-7openalex-snapshot
Evaluation of a Semi-Empirical Approach to Correlation of Retention with Octanol-Water Partition Coefficients by Use of Adjustable Hydrogen-Bonding Indicator Variables
inferred← citeshttps://doi.org/10.1365/s10337-005-0530-yopenalex-snapshot
Evaluation of a Semi-Empirical Approach to Correlation of Retention with Octanol-Water Partition Coefficients by Use of Adjustable Hydrogen-Bonding Indicator Variables
inferred← citeshttps://doi.org/10.1365/s10337-010-1666-yopenalex-snapshot
Determination of Octanol–Water Partition Coefficients by MEEKC Based on Peak-Shift Assay
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