SpringerProtocols: Abstract: Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area

Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area

By: Paul Labute³

Abstract

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Three sets of molecular descriptors that can be computed from a molecular connection table are defined. The descriptors are based on the subdivision and classification of the molecular surface area according to atomic properties (such as contribution to logP, molar refractivity, and partial charge). The resulting 32 descriptors are shown (a) to be weakly correlated with each other; (b) to encode many traditional molecular descriptors; and (c) to be useful for QSAR, QSPAR, and compound classification.

Affiliation(s): (3) Chemical Computing Group Inc., Montreal, Quebec, Canada

Book Title: Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery

Series: Methods in Molecular Biology | Volume: 275 | Pub. Date: May-12-2004 | Page Range: 261-278 | DOI: 10.1385/1-59259-802-1:261

Subject: Bioinformatics

Key Words: Biological activity - molecular descriptor - QSAR - QSPR - molecular surface area - chemistry space

References

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