doi: 10.1016/s1093-3263(02)00147-x.
Three-dimensional molecular descriptors and a novel QSAR method
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- PMID: 12463634
- DOI: 10.1016/s1093-3263(02)00147-x
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Three-dimensional molecular descriptors and a novel QSAR method
J Mol Graph Model.
2002 Dec.
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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