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Quantitative structure-activity relationships (QSAR) and molecular modelling in cancer research
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/chin.198110385openalex-snapshot
ChemInform Abstract: ANTITUMOR STRUCTURE‐ACTIVITY RELATIONSHIPS. NITROSOUREAS VS. L‐1210 LEUKEMIA
inferredcites →https://doi.org/10.1002/jps.2600620102openalex-snapshot
Lipophilic Character and Biological Activity of Drugs II: The Parabolic Case
inferredcites →https://doi.org/10.1002/jps.2600640712openalex-snapshot
Formulation of De Novo Substituent Constants in Correlation Analysis: Inhibition of Dihydrofolate Reductase by 2,4‐Diamino‐5‐ (3,4‐dichlorophenyl)‐6‐substituted Pyrimidines
inferredcites →https://doi.org/10.1002/jps.2600670548openalex-snapshot
Structure-Activity Studies on Mutagenicity of Nitrosamines Using Molecular Connectivity
inferredcites →https://doi.org/10.1002/jps.2600740806openalex-snapshot
Computer-Assisted Structure–Anticancer Activity Correlations of Carbamates and Thiocarbamates
inferredcites →https://doi.org/10.1002/qsar.19840030102openalex-snapshot
A QSAR Study of the Ames Mutagenicity of 1‐(X‐Phenyl)‐3,3‐dialkyltriazenes Using Molecular Potential Energy Fields and Molecular Shape Analysis
inferredcites →https://doi.org/10.1002/qsar.19840030402openalex-snapshot
Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method
inferredcites →https://doi.org/10.1002/qsar.19840030404openalex-snapshot
Chemometric Investigation of Antitumor Tests
inferredcites →https://doi.org/10.1002/qsar.19880070206openalex-snapshot
Structure‐Activity Relationships for Unsaturated Dialdehydes 2. A PLS Correlation of Theoretical Descriptors for Six Compounds with Mutagenic Activity in the Ames Salmonella Assay
inferredcites →https://doi.org/10.1002/qsar.19880070303openalex-snapshot
Free Wilson Analysis. Theory, Applications and its Relationship to Hansch Analysis
inferredcites →https://doi.org/10.1002/qsar.19890080202openalex-snapshot
Quantitative Structure‐Activity Relationship (QSAR) Analysis Using the Partial Least Squares (PLS) Method: The Binding of Polycyclic Aromatic Hydrocarbons (PAH) to the Rat Liver 2,3,7,8‐Tetrachlorodibenzo‐P‐Dioxin (TCDD) Receptor
inferredcites →https://doi.org/10.1002/qsar.19900090102openalex-snapshot
Hydrophobicity and Tumor Promoting Activity of Phorbol Esters
inferredcites →https://doi.org/10.1007/978-3-642-74140-1_9openalex-snapshot
Molecular Orbital and Force-Field Calculations for Structure and Energy Predictions
inferredcites →https://doi.org/10.1007/978-94-009-6798-4_3openalex-snapshot
Quantitative Structure — Activity Relationship Studies Around Cytotoxic Drugs
inferredcites →https://doi.org/10.1016/0003-9861(81)90076-xopenalex-snapshot
A general QSAR for dihydrofolate reductase inhibition by 2,4-diaminotriazines based upon molecular shape analysis
inferredcites →https://doi.org/10.1016/0009-2797(78)90079-0openalex-snapshot
Nitrosamine carcinogenicity: A quantitative Hansch-Taft structure-activity relationship
inferredcites →https://doi.org/10.1016/0022-5193(83)90369-7openalex-snapshot
Intrinsic mutagenicity of polycyclic aromatic hydrocarbons: A quantitative structure activity study based upon molecular shape analysis
inferredcites →https://doi.org/10.1016/0045-2068(81)90041-9openalex-snapshot
The carcinogenicity of N-nitroso compounds: A SIMCA pattern recognition study
inferredcites →https://doi.org/10.1016/0165-1110(85)90012-0openalex-snapshot
Cluster analysis in predicting the carcinogenicity of chemicals using short-term assays
inferredcites →https://doi.org/10.1016/0263-7855(87)80006-1openalex-snapshot
Electrostatic potentials of tumour promoters
inferredcites →https://doi.org/10.1016/s0003-2670(01)95426-1openalex-snapshot
Computer-assisted structure—carcinogenicity studies on polycyclic aromatic hydrocarbons by pattern recognition methods
inferredcites →https://doi.org/10.1016/s0026-895x(25)10456-2openalex-snapshot
Computer-automated structure evaluation of antileukemic 9-anilinoacridines.
inferredcites →https://doi.org/10.1016/s0026-895x(25)14719-6openalex-snapshot
The Correlation of Localization Rates of Benzeneboronic Acids in Brain and Tumor Tissue with Substituent Constants
inferredcites →https://doi.org/10.1016/s0272-0590(83)80002-5openalex-snapshot
Computer-assisted studies of molecular structure and carcinogenic activity
inferredcites →https://doi.org/10.1016/s1054-3589(08)60266-5openalex-snapshot
Computer-Assisted Structure-Activity Correlations
inferredcites →https://doi.org/10.1021/bi00399a022openalex-snapshot
CRYSTAL STRUCTURES OF METYRAPONE-AND PHENYLIMIDAZOLE-INHIBITED COMPLEXES OF CYTOCHROME P450-CAM
inferredcites →https://doi.org/10.1021/ci00047a028openalex-snapshot
Computer-assisted studies of molecular structure biological activity relationships
inferredcites →https://doi.org/10.1021/cr00062a002openalex-snapshot
Structure-activity relationships of dihydrofolated reductase inhibitors
inferredcites →https://doi.org/10.1021/ja01062a035openalex-snapshot
p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure
inferredcites →https://doi.org/10.1021/jm00137a031openalex-snapshot
Toxicity and quantitative structure-activity relationships of colchicines
inferredcites →https://doi.org/10.1021/jm00139a018openalex-snapshot
Comparison of mutagenic and carcinogenic activities of aniline mustards
inferredcites →https://doi.org/10.1021/jm00159a035openalex-snapshot
Potential antitumor agents. 47. 3'-Methylamino analogs of amsacrine with in vivo solid tumor activity
inferredcites →https://doi.org/10.1021/jm00161a013openalex-snapshot
A two-component approach to predicting antitumor activity from chemical structure in large-scale screening
inferredcites →https://doi.org/10.1021/jm00162a011openalex-snapshot
Molecular mechanics simulations on covalent complexes between anthramycin and B DNA
inferredcites →https://doi.org/10.1021/jm00184a007openalex-snapshot
Antitumor structure-activity relationships. Nitrosoureas vs. L-1210 leukemia
inferredcites →https://doi.org/10.1021/jm00191a003openalex-snapshot
Ames test of 1-(X-phenyl)-3,3-dialkyltriazenes. A quantitative structure-activity study
inferredcites →https://doi.org/10.1021/jm00202a011openalex-snapshot
Discriminant analysis and structure-activity relationships. 1. Naphthoquinones
inferredcites →https://doi.org/10.1021/jm00204a013openalex-snapshot
Antitumor 1-(X-aryl)-3,3-dialkyltriazenes. 2. On the role of correlation analysis in decision making in drug modification. Toxicity quantitative structure-activity relationships of 1-(X-phenyl)-3,3-dialkyltriazenes in mice
inferredcites →https://doi.org/10.1021/jm00211a010openalex-snapshot
Use of distribution coefficients in quantitative structure-activity relations
inferredcites →https://doi.org/10.1021/jm00215a002openalex-snapshot
Quantitative structure-activity relations. 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character
inferredcites →https://doi.org/10.1021/jm00233a009openalex-snapshot
Use of cluster analysis in the development of structure-activity relations for antitumor triazenes
inferredcites →https://doi.org/10.1021/jm00308a001openalex-snapshot
Application of regression analyses to antitumor activities of various acetylenic carbamates
inferredcites →https://doi.org/10.1021/jm00334a001openalex-snapshot
A Mathematical Contribution to Structure-Activity Studies
inferredcites →https://doi.org/10.1021/jm00343a011openalex-snapshot
4-Hydroxyquinoline-3-carboxylic acids as inhibitors of cell respiration. 2. Quantitative structure-activity relationship of dehydrogenase enzyme and Ehrlich ascites tumor cell inhibitions
inferredcites →https://doi.org/10.1021/jm00345a015openalex-snapshot
Potential antitumor agents. 36. Quantitative relationships between experimental antitumor activity, toxicity, and structure for the general class of 9-anilinoacridine antitumor agents
inferredcites →https://doi.org/10.1021/jm00350a004openalex-snapshot
Structure-antitumor activity relationships of 9-anilinoacridines using pattern recognition
inferredcites →https://doi.org/10.1021/jm00382a010openalex-snapshot
7-Substituted-4-hydroxyquinoline-3-carboxylic acids as inhibitors of dehydrogenase enzymes and of the respiration of Ehrlich ascites tumor cells: multivariate analysis and quantitative structure-activity relationship for polar substituents
inferredcites →https://doi.org/10.1021/jm00386a012openalex-snapshot
Synthesis, biological evaluation, and quantitative structure-activity relationship analysis of 2-hydroxy-1H-isoindolediones as new cytostatic agents
inferredcites →https://doi.org/10.1042/bst0121008openalex-snapshot
Computer graphics in the study of drug—nucleic acid interactions
inferredcites →https://doi.org/10.1073/pnas.83.2.241openalex-snapshot
Computer-assisted molecular modeling of tumor promoters: rationale for the activity of phorbol esters, teleocidin B, and aplysiatoxin.
inferredcites →https://doi.org/10.1073/pnas.85.10.3304openalex-snapshot
Structural analysis of a series of antiviral agents complexed with human rhinovirus 14.
inferredcites →https://doi.org/10.1073/pnas.85.11.3688openalex-snapshot
A receptor model for tumor promoters: rational superposition of teleocidins and phorbol esters.
inferredcites →https://doi.org/10.1073/pnas.85.19.7197openalex-snapshot
Modeling of the bryostatins to the phorbol ester pharmacophore on protein kinase C.
inferredcites →https://doi.org/10.1080/15287398209530273openalex-snapshot
Carcinogenesis: A predictive structure‐activity model
inferredcites →https://doi.org/10.1093/carcin/6.4.479openalex-snapshot
QSAR application in chemical carcinogenesis. II. QSAR analysis of a class of carcinogenesis inhibitor: retinoids
inferredcites →https://doi.org/10.1093/carcin/8.4.547openalex-snapshot
Structure-activity studies of the indole alkaloid tumor promoter teleocidins
inferredcites →https://doi.org/10.1111/j.1749-6632.1985.tb25794.xopenalex-snapshot
Design of Anticancer Drugs Using Modeling Techniques
inferredcites →https://doi.org/10.1146/annurev.pa.27.040187.001205openalex-snapshot
Computer-Aided Drug Design
inferredcites →https://doi.org/10.1248/cpb.25.2800openalex-snapshot
Adaptive least-squares classification applied to structure-activity correlation of antitumor mitomycin derivatives.
inferredcites →https://doi.org/10.3109/00498258909042278openalex-snapshot
Molecular Orbital Calculations on Tumour-Inhibitory Phenyl Aziridines: Qsars
inferredcites →https://doi.org/10.3109/03602538409029960openalex-snapshot
The QSAR Paradigm in the Design of Less Toxic Molecules
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9780470125809.ch4openalex-snapshot
Computer‐Assisted methods in the evaluation of chemical toxicity
inferred← citeshttps://doi.org/10.1002/jcc.20826openalex-snapshot
Unified QSAR and network‐based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals
inferred← citeshttps://doi.org/10.1002/minf.201100129openalex-snapshot
Existing and Developing Approaches for QSAR Analysis of Mixtures
inferred← citeshttps://doi.org/10.1002/qsar.200860117openalex-snapshot
Consensus QSAR Modeling of Phosphor‐Containing Chiral AChE Inhibitors
inferred← citeshttps://doi.org/10.1006/meth.1998.0583openalex-snapshot
Quantitative Structure-Based Modeling Applied to Characterization and Prediction of Chemical Toxicity
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6_5openalex-snapshot
Virtual Screening and Molecular Design Based on Hierarchical Qsar Technology
inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_38openalex-snapshot
Quantitative Structure–Activity Relationships of Antimicrobial Compounds
inferred← citeshttps://doi.org/10.1007/978-3-642-77763-9_13openalex-snapshot
Structural Models for Substrates and Inhibitors of Cytochrome P450 Enzymes
inferred← citeshttps://doi.org/10.1007/978-94-007-0711-5_38openalex-snapshot
Quantitative Structure–Activity Relationships of Antimicrobial Compounds
inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_38-2openalex-snapshot
Quantitative Structure–Activity Relationships of Antimicrobial Compounds
inferred← citeshttps://doi.org/10.1007/bf00130399openalex-snapshot
QSAR of conformationally flexible molecules: Comparative Molecular Field Analysis of protein-tyrosine kinase inhibitors
inferred← citeshttps://doi.org/10.1007/s00204-026-04373-4openalex-snapshot
Unveiling the structural determinants of PFASs acute inhalation toxicity: an integrated approach using QSAR, q-RASAR, and interspecies extrapolation
inferred← citeshttps://doi.org/10.1007/s10822-008-9179-6openalex-snapshot
Hierarchical QSAR technology based on the Simplex representation of molecular structure
inferred← citeshttps://doi.org/10.1007/s10822-018-0106-1openalex-snapshot
Sparse QSAR modelling methods for therapeutic and regenerative medicine
inferred← citeshttps://doi.org/10.1007/s11224-012-0195-8openalex-snapshot
QSAR analysis of poliovirus inhibition by dual combinations of antivirals
inferred← citeshttps://doi.org/10.1016/b978-0-12-820546-4.00002-7openalex-snapshot
QSAR: Descriptor calculations, model generation, validation and their application
inferred← citeshttps://doi.org/10.1016/j.aca.2009.08.022openalex-snapshot
Multi-target spectral moment: QSAR for antiviral drugs vs. different viral species
inferred← citeshttps://doi.org/10.1016/j.antiviral.2010.02.456openalex-snapshot
QSAR Analysis of Poliovirus Inhibition By Dual Combinations of Antivirals
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.01.068openalex-snapshot
Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.111068openalex-snapshot
A machine learning-Assisted QSAR and integrative computational combined with network pharmacology approach for rational identification of tankyrase inhibitors in colon adenocarcinoma
inferred← citeshttps://doi.org/10.1016/j.comtox.2019.01.006openalex-snapshot
Automated and standardized workflows in the OECD QSAR Toolbox
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.04.040openalex-snapshot
Multi-target spectral moment: QSAR for antifungal drugs vs. different fungi species
inferred← citeshttps://doi.org/10.1021/ci900203nopenalex-snapshot
Application of Random Forest Approach to QSAR Prediction of Aquatic Toxicity
inferred← citeshttps://doi.org/10.1021/mp800102copenalex-snapshot
Alignment-Free Prediction of a Drug−Target Complex Network Based on Parameters of Drug Connectivity and Protein Sequence of Receptors
inferred← citeshttps://doi.org/10.1080/10629369608031704openalex-snapshot
A Mechanistic Approach to Deriving Quantitative Structure-Activity Relationship Models for Microbial Degradation of Organic Compounds
inferred← citeshttps://doi.org/10.1080/1062936x.2011.569950openalex-snapshot
QSAR analysis of the toxicity of nitroaromatics inTetrahymena pyriformis: structural factors and possible modes of action
inferred← citeshttps://doi.org/10.1093/bib/bbz144openalex-snapshot
Deep learning of pharmacogenomics resources: moving towards precision oncology
inferred← citeshttps://doi.org/10.1109/bibm.2014.6999145openalex-snapshot
Drug sensitivity prediction for cancer cell lines based on pairwise kernels and miRNA profiles
inferred← citeshttps://doi.org/10.1109/hsi.2008.4581500openalex-snapshot
Anticancer Activity of Spin-Labeled Nitrosoureas as a Function of the LUMO Energy
inferred← citeshttps://doi.org/10.1371/journal.pone.0061318openalex-snapshot
Machine Learning Prediction of Cancer Cell Sensitivity to Drugs Based on Genomic and Chemical Properties
inferred← citeshttps://doi.org/10.3390/mol2net-1-e011openalex-snapshot
New theoretical model for the study of new β-secretase inhibitors
inferred← citeshttps://doi.org/10.3390/molecules20045754openalex-snapshot
Synthesis and QSAR Study of Novel 6-Chloro-3-(2-Arylmethylene-1-methylhydrazino)-1,4,2-benzodithiazine 1,1-Dioxide Derivatives with Anticancer Activity
inferred← citeshttps://doi.org/10.3390/molecules201019101openalex-snapshot
Synthesis, Molecular Structure, Metabolic Stability and QSAR Studies of a Novel Series of Anticancer N-Acylbenzenesulfonamides
inferred← citeshttps://doi.org/10.4018/978-1-60960-818-7.ch517openalex-snapshot
Application of Machine Leaning in Drug Discovery and Development
inferred← citeshttps://doi.org/10.4018/978-1-61520-911-8.ch012openalex-snapshot
Application of Machine Leaning in Drug Discovery and Development
inferred← citeshttps://doi.org/10.4155/fmc.10.194openalex-snapshot
Per Aspera Ad Astra : Application of Simplex Qsar Approach in Antiviral Research
inferred← citeshttps://doi.org/10.5772/29009openalex-snapshot
Searching for Analogues of the Natural Compound, Caffeic Acid Phenethyl Ester, with Chemprotective Activity
inferred← citeshttps://doi.org/10.6026/97320630008678openalex-snapshot
Molecular docking of (5E)-3-(2-aminoethyl)-5-(2-thienylmethylene)-1, 3-thiazolidine-2, 4-dione on HIV-1 reverse transcriptase: novel drug acting on enzyme
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