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A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Predictive ability of regression models. Part I: Standard deviation of prediction errors (SDEP)
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Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems
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Compass: A shape-based machine learning tool for drug design
inferredcites →https://doi.org/10.1007/s00894-010-0684-xopenalex-snapshot
Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields
inferredcites →https://doi.org/10.1007/s10822-011-9462-9openalex-snapshot
Open3DALIGN: an open-source software aimed at unsupervised ligand alignment
inferredcites →https://doi.org/10.1016/0898-5529(90)90156-3openalex-snapshot
Automatic generation of 3D-atomic coordinates for organic molecules
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Molecular fields in drug discovery: getting old or reaching maturity?
inferredcites →https://doi.org/10.1016/j.jmgm.2008.04.003openalex-snapshot
Pharao: Pharmacophore alignment and optimization
inferredcites →https://doi.org/10.1021/ci800009uopenalex-snapshot
SAMFA: Simplifying Molecular Description for 3D-QSAR
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Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/jm00041a010openalex-snapshot
Compass: Predicting Biological Activities from Molecular Surface Properties. Performance Comparisons on a Steroid Benchmark
inferredcites →https://doi.org/10.1021/jm00050a010openalex-snapshot
Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity
inferredcites →https://doi.org/10.1021/jm000934yopenalex-snapshot
GRID/CPCA: A New Computational Tool To Design Selective Ligands
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Quenched molecular dynamics simulations of tuftsin and proposed cyclic analogs
inferredcites →https://doi.org/10.1021/jm010858eopenalex-snapshot
Volume Learning Algorithm Artificial Neural Networks for 3D QSAR Studies
inferredcites →https://doi.org/10.1021/jm030563wopenalex-snapshot
Conformational Analysis of Drug-Like Molecules Bound to Proteins: An Extensive Study of Ligand Reorganization upon Binding
inferredcites →https://doi.org/10.1021/jm0497141openalex-snapshot
A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships
inferredcites →https://doi.org/10.1021/jm801060hopenalex-snapshot
Complementary Three-Dimensional Quantitative Structure−Activity Relationship Modeling of Binding Affinity and Functional Potency: A Study on α4β2 Nicotinic Ligands
inferredcites →https://doi.org/10.1023/a:1008007507641openalex-snapshot
Conformational energy penalties of protein-bound ligands
inferredcites →https://doi.org/10.2174/1568026023392887openalex-snapshot
Current State and Perspectives of 3D-QSAR
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Multi‐Server Approach for High‐Throughput Molecular Descriptors Calculation based on Multi‐Linear Algebraic Maps
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GOWAWA Aggregation Operator‐based Global Molecular Characterizations: Weighting Atom/bond Contributions (LOVIs/LOEIs) According to their Influence in the Molecular Encoding
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Overproduce and select, or determine optimal molecular descriptor subset via configuration space optimization? Application to the prediction of ecotoxicological endpoints
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3D‐QSAR, Molecular Docking and Molecular Dynamics Analysis of 1,2,3,4‐Tetrahydroquinoxalines as BRD4/BD2 Inhibitors
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Molecular interaction fields in drug discovery: recent advances and future perspectives
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In silico design of antimicrobial oligopeptides based on 3D-QSAR modeling and bioassay evaluation
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Structural optimization of pyrrolopyrimidine BTK inhibitors based on molecular simulation
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Analysis of B-Raf $$^{\mathrm{V600E}}$$ V 600 E inhibitors using 2D and 3D-QSAR, molecular docking and pharmacophore studies
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Polarizability: a promising descriptor to study chemical–biological interactions
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Structural, functional and molecular docking study to characterize GMI1 from Arabidopsis thaliana
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Limits of rapid log P determination methods for highly lipophilic and flexible compounds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.11.010openalex-snapshot
Ligand-based 3D QSAR analysis of reactivation potency of mono- and bis-pyridinium aldoximes toward VX-inhibited rat acetylcholinesterase
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.142304openalex-snapshot
Eco-innovative pesticide discovery via conformation restriction strategy: balancing efficacy and environmental safety
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2012.08.072openalex-snapshot
Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls
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Discovery of Novel N -Isoxazolinylphenyltriazinones as Promising Protoporphyrinogen IX Oxidase Inhibitors
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Hands-off Linear Interaction Energy Approach to Binding Mode and Affinity Estimation of Estrogens
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2D and 3D Quantitative Structure–Activity Relationship Study of Hepatitis C Virus NS5B Polymerase Inhibitors by Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis Methods
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New aryloxy-quinone derivatives as potential anti-Chagasic agents: synthesis, trypanosomicidal activity, electrochemical properties, pharmacophore elucidation and 3D-QSAR analysis
inferred← citeshttps://doi.org/10.1039/d3nj03490aopenalex-snapshot
3D-QSAR, molecular docking and molecular dynamics analysis of pyrazole derivatives as MALT1 inhibitors
inferred← citeshttps://doi.org/10.1039/d5nj00270bopenalex-snapshot
Computational insights into the inhibition of novel ERα inhibitors
inferred← citeshttps://doi.org/10.1080/1062936x.2016.1231714openalex-snapshot
N-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1278616openalex-snapshot
Conformation-dependent QSAR approach for the prediction of inhibitory activity of bromodomain modulators
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Machine‐Learning Techniques Applied to Antibacterial Drug Discovery
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Combined molecular modelling and 3D‐QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives
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Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets
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In Silicon Design of Antimicrobial Oligopeptides Based on 3D-QSAR Modelling and Bioassay Evaluation
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Discovery of Novel Lysine Methyltransferase (SMYD3) Inhibitors by Utilizing 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation
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Comprehensive Structure-Activity Relationship Analysis of Benzamide Derivatives as Histone Deacetylase 1 (HDAC1) Inhibitors
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