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A QSAR investigation of dihydrofolate reductase inhibition by Baker triazines based upon molecular shape analysis
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6 Recent Progress in the Medicinal Chemistry of 2,4-Diaminopyrimidines
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QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach
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Effect of Selection of Molecular Descriptors on the Prediction of Blood−Brain Barrier Penetrating and Nonpenetrating Agents by Statistical Learning Methods
inferred← citeshttps://doi.org/10.1021/ci6004367openalex-snapshot
Perspective Assessment of COX-1 and COX-2 Selectivity of Nonsteroidal Anti-Inflammatory Drugs from Clinical Practice: Use of Genetic Function Approximation
inferred← citeshttps://doi.org/10.1021/ci800329ropenalex-snapshot
Atomic Local Neighborhood Flexibility Incorporation into a Structured Similarity Measure for QSAR
inferred← citeshttps://doi.org/10.1021/ci900283jopenalex-snapshot
A Novel Structure-Based Multimode QSAR Method Affords Predictive Models for Phosphodiesterase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci9501251openalex-snapshot
Neural Nets for the Simulation of Molecular Recognition within MS-Windows Environment
inferred← citeshttps://doi.org/10.1021/ci960105eopenalex-snapshot
The Receptor-like Neural Network for Modeling Corticosteroid and Testosterone Binding Globulins
inferred← citeshttps://doi.org/10.1021/ci970006gopenalex-snapshot
Prediction of Ligand−Receptor Binding Thermodynamics by Free Energy Force Field (FEFF) 3D-QSAR Analysis: Application to a Set of Peptidometic Renin Inhibitors
inferred← citeshttps://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
inferred← citeshttps://doi.org/10.1021/ci980213wopenalex-snapshot
Quadratic Shape Descriptors. 1. Rapid Superposition of Dissimilar Molecules Using Geometrically Invariant Surface Descriptors
inferred← citeshttps://doi.org/10.1021/ci990162iopenalex-snapshot
The Characterization of Chemical Structures Using Molecular Properties. A Survey
inferred← citeshttps://doi.org/10.1021/ci9908190openalex-snapshot
Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physicochemical Property Class Pair and Torsion Descriptors as Decision Criteria
inferred← citeshttps://doi.org/10.1021/cr020750mopenalex-snapshot
Quantitative Measures of Solvent Polarity
inferred← citeshttps://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferred← citeshttps://doi.org/10.1021/ic050960sopenalex-snapshot
Efficient Photoreduction Process of [Ru3(μ3-O)(μ-CH3CO2)6L3]+ by Electron-Mediation via the Viologen Dication by Excitation of a Zinc Porphyrin
inferred← citeshttps://doi.org/10.1021/ja952781nopenalex-snapshot
Molecular Electrostatic Potential Analysis for Enzymatic Substrates, Competitive Inhibitors, and Transition-State Inhibitors
inferred← citeshttps://doi.org/10.1021/jm020217zopenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship of 1,4-Dihydropyridines As Antitubercular Agents
inferred← citeshttps://doi.org/10.1021/jm960291fopenalex-snapshot
Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” Conformers
inferred← citeshttps://doi.org/10.1021/jp072187nopenalex-snapshot
Photoinduced Electron Transfer in Platinum(II) Terpyridyl Acetylide Chromophores: Reductive and Oxidative Quenching and Hydrogen Production
inferred← citeshttps://doi.org/10.1021/nl0517619openalex-snapshot
Biomimetic Synthesis of a H2Catalyst Using a Protein Cage Architecture
inferred← citeshttps://doi.org/10.1021/tx00002a006openalex-snapshot
A structure-activity relationship study of organophosphorus compounds
inferred← citeshttps://doi.org/10.1023/a:1007967728701openalex-snapshot
The discovery of indicator variables for QSAR using inductive logic programming
inferred← citeshttps://doi.org/10.1023/a:1016308417830openalex-snapshot
Internally defined distances in 3D-quantitative structure-activity relationships
inferred← citeshttps://doi.org/10.1023/a:1017037831628openalex-snapshot
3D QSAR: current state, scope, and limitations
inferred← citeshttps://doi.org/10.1023/a:1026104924132openalex-snapshot
CoMFA and docking study of novel estrogen receptor subtype selective ligands
inferred← citeshttps://doi.org/10.1023/a:1027280526177openalex-snapshot
Excplicit calculation of 3D molecular similarity
inferred← citeshttps://doi.org/10.1023/b:jcam.0000035198.11110.48openalex-snapshot
Ligand intramolecular motions in ligand-protein interaction: ALPHA, a novel dynamic descriptor and a QSAR study with extended steroid benchmark dataset
inferred← citeshttps://doi.org/10.1038/s41598-017-06625-xopenalex-snapshot
A receptor dependent-4D QSAR approach to predict the activity of mutated enzymes
inferred← citeshttps://doi.org/10.1038/s41598-024-59695-zopenalex-snapshot
Identification of novel genes associated with herbicide tolerance in Lentil (Lens culinaris ssp. culinaris Medik.)
inferred← citeshttps://doi.org/10.1039/c8cp07562jopenalex-snapshot
Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs
inferred← citeshttps://doi.org/10.1039/p29930000773openalex-snapshot
Using theoretical descriptors in quantitative structure–activity relationships: gas phase acidity
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