Pharmacophore Modeling

Pharmacophore modeling is a computational method in drug design that identifies and models the three-dimensional spatial arrangement of steric and electronic molecular features essential for biological activity at a specific target.

3.4K

Publications

144.4K

Citations

13.1K

Authors

2.6K

Institutions

Publications per year

2017–2026

898

Variants

Pharmacophore Modelling

Parents

Medicinal Chemistry

Children

Conformational AnalysisConsensus Pharmacophore ModelingExcluded Volume ModelingFeature MappingPharmacophore AlignmentPharmacophore Feature IdentificationPharmacophore Hypothesis GenerationPharmacophore MappingPharmacophore RefinementPharmacophore Screening

Publications

3.4K

Comprehensive analysis of kinase inhibitor selectivity

Mindy I. Davis, Jeremy P. Hunt, Sanna Herrgård et al. · Nature Biotechnology · 2011 · 2.4K citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +14

Quantifying the chemical beauty of drugs

G. Richard Bickerton, Gaia V. Paolini, Jérémy Besnard et al. · Nature Chemistry · 2012 · 2.3K citations

Pharmacy, Medicinal Chemistry, Pharmaceutical Analysis +12

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

Matthew Eldridge, Christopher W. Murray, T.R. Auton et al. · Journal of Computer-Aided Molecular Design · 1997 · 1.7K citations

Pharmacy, Bioinformatics, Medicinal Chemistry +12

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

Steven L. Dixon, Alexander M. Smondyrev, Eric H. Knoll et al. · Journal of Computer-Aided Molecular Design · 2006 · 1.2K citations

Pharmacy, Medicinal Chemistry, Pharmacology +17

ProTox: a web server for the in silico prediction of rodent oral toxicity

Malgorzata N. Drwal, Priyanka Banerjee, Mathias Dunkel et al. · Nucleic Acids Research · 2014 · 718 citations · Full text

Pharmacy, Pharmacology, Toxicology +16

1–5 of 3.4K

Authors

13.1K

TL
Thierry Langer
Universität Innsbruck, Austria
46 publications · 2.7K citations
31
h-index
SE
Sean Ekins
Collaborations Pharmaceuticals (United States), United States
36 publications · 3.2K citations
30
h-index
KW
Keun Woo Lee
Gyeongsang National University, South Korea
52 publications · 1.9K citations
29
h-index
DS
Daniela Schuster
Universität Innsbruck, Austria
35 publications · 1.7K citations
26
h-index
GW
Gerhard Wolber
Freie Universität Berlin, Germany
32 publications · 2K citations
25
h-index

1–5 of 13.1K

Institutions

2.6K

1–8 of 2.6K

Venues

Journal of Medicinal Chemistry
300 publications · 20.3K citations
80
h-index
Journal of Chemical Information and Modeling
JCIM · 150 publications · 6.5K citations
48
h-index
Bioorganic & Medicinal Chemistry
156 publications · 5.4K citations
43
h-index
Journal of Computer-Aided Molecular Design
131 publications · 9.5K citations
42
h-index
European Journal of Medicinal Chemistry
128 publications · 4.3K citations
39
h-index

1–5

See also Pharmacophore Modeling
Core Methods	Molecular Dynamics Consensus Pharmacophore Modeling Structure-based Pharmacophore Modeling Hybrid Pharmacophore Models Dynamic Pharmacophore Modeling Machine Learning Common Feature Extraction Pharmacophore Screening Fingerprint-based Screening Binding Site Prediction
Applications	Molecular Docking Virtual Screening Hit Identification De Novo Drug Design Admet Prediction Scaffold Hopping Lead Optimization Drug Repurposing Side Effect Prediction
Feature Representation	Hydrophobic Features Positive Ionizable Features Negative Ionizable Features
Limitations	Ligand Flexibility Scoring Functions False Positive Rate Evaluation Pharmacophore Query Construction