Three-dimensional molecular descriptors and a novel QSAR method.

Scott A Wildman; Gordon M Crippen

doi:10.1016/s1093-3263(02)00147-x

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Three-dimensional molecular descriptors and a novel QSAR method.

Scott A Wildman·Gordon M Crippen

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Abstract

A novel set of molecular descriptors suitable for use in quantitative structure-activity relationships and related methods is described. These descriptors are a smooth and interpretable representation of atomic physicochemical property values and intramolecular atom pair distances. Distance atomic physicochemical parameter energy relationships (DAPPER), a novel structure-activity relationship (QSAR) method using these descriptors, is validated on standard datasets.

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Chemical Phenomena Chemistry, Physical Computer Simulation Drug Design Ligands Models, Chemical Models, Molecular Models, Theoretical Molecular Structure Protein Binding Quantitative Structure-Activity Relationship Steroids Transcortin Journal Article Research Support, U.S. Gov't, P.H.S.

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Scott A Wildman, Gordon M Crippen. 2002. Three-dimensional molecular descriptors and a novel QSAR method.. https://doi.org/10.1016/s1093-3263(02)00147-x

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