Keyword

CoMFA

Description: CoMFA, or comparative molecular field analysis, is a three-dimensional quantitative structure–activity relationship method used in computational drug design.

Primary topic: Computational Drug Discovery Methods (77%)

OpenAlex ID: keywords/comfa

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

1988 · Richard D. Cramer, David E. Patterson, et al. · Journal of the American Chemical Society · 3,930

1994 · Gerhard Klebe, Ute Abraham, et al. · Journal of Medicinal Chemistry · 1,816

3D QSAR in drug design : theory, methods and applications

2000 · Hugo Kubinyi · Medical Entomology and Zoology · 855

Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors

1996 · David E. Patterson, Richard D. Cramer, et al. · Journal of Medicinal Chemistry · 509

Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa

1999 · Markus Böhm, Jörg Stürzebecher, et al. · Journal of Medicinal Chemistry · 439

Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA

1993 · Bruce L. Bush, Robert B. Nachbar · Journal of Computer-Aided Molecular Design · 395

Toward a Pharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of HERG K+ Channel Blockers

2002 · Andrea Cavalli, Elisabetta Poluzzi, et al. · Journal of Medicinal Chemistry · 383

Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems

1993 · Massimo Baroni, Gabriele Costantino, et al. · Quantitative Structure-Activity Relationships · 375

QSAR Models Using a Large Diverse Set of Estrogens

2000 · Leming M. Shi, Hong Fang, et al. · Journal of Chemical Information and Computer Sciences · 363

Hierarchical multiblock PLS and PC models for easier model interpretation and as an alternative to variable selection

1996 · Svante Wold, Nouna Kettaneh, et al. · Journal of Chemometrics · 360

QSAR and 3D QSAR in drug design Part 1: methodology

1997 · Hugo Kubinyi · Drug Discovery Today · 357

Recent Advances in Ligand-Based Drug Design: Relevance and Utility of the Conformationally Sampled Pharmacophore Approach

2010 · Chayan Acharya, Andrew Coop, et al. · Current Computer - Aided Drug Design · 340

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HINT: A new method of empirical hydrophobic field calculation for CoMFA

1991 · Glen E. Kellogg, Simon F. Semus, et al. · Journal of Computer-Aided Molecular Design · 333

The Probability of Chance Correlation Using Partial Least Squares (PLS)

1993 · Matthew Clark, Richard D. Cramer · Quantitative Structure-Activity Relationships · 295

Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries

1999 · Gerhard Klebe, Ute Abraham · Journal of Computer-Aided Molecular Design · 294

Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications

1994 · Patrick Gaillard, Pierre-Alain Carrupt, et al. · Journal of Computer-Aided Molecular Design · 281

Quantitative Structure-Activity Relationship of Various Endogenous Estrogen Metabolites for Human Estrogen Receptor α and β Subtypes: Insights into the Structural Determinants Favoring a Differential Subtype Binding

2006 · Bao Ting Zhu, Gui-Zhen Han, et al. · Endocrinology · 272

Structure–activity relationships of antileishmanial and antimalarial chalcones

2003 · Mei Liu, Prapon Wilairat, et al. · Bioorganic & Medicinal Chemistry · 271

Lipophilicity in drug action and toxicology

1996 · V. Pliška, Bernard Testa, et al. · 267

Inhibition of Monoamine Oxidases by Functionalized Coumarin Derivatives: Biological Activities, QSARs, and 3D-QSARs

2000 · Carmela Gnerre, Marco Catto, et al. · Journal of Medicinal Chemistry · 262

Synthesis, Fungicidal Activity, and 3D-QSAR of Pyridazinone-Substituted 1,3,4-Oxadiazoles and 1,3,4-Thiadiazoles

2002 · Xia-Juan Zou, Lu-Hua Lai, et al. · Journal of Agricultural and Food Chemistry · 254

Cross-Validated R2-Guided Region Selection for Comparative Molecular Field Analysis: A Simple Method To Achieve Consistent Results

1995 · Sung Jin Cho, Alexander Tropsha · Journal of Medicinal Chemistry · 250

Three-Dimensional Quantitative Similarity−Activity Relationships (3D QSiAR) from SEAL Similarity Matrices

1998 · Hugo Kubinyi, Fred A. Hamprecht, et al. · Journal of Medicinal Chemistry · 240

Synthesis, antifungal activity and CoMFA analysis of novel 1,2,4-triazolo[1,5-a]pyrimidine derivatives

2007 · Qiong Chen, Xiao-Lei Zhu, et al. · European Journal of Medicinal Chemistry · 238

A Comparison of Methods for Modeling Quantitative Structure−Activity Relationships

2004 · Jeffrey J. Sutherland, Lee A. O'Brien, et al. · Journal of Medicinal Chemistry · 230

Works count: 4,097

Citation count: 78,600