Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor.

Donald P Visco; Ramdas S Pophale; Mark D Rintoul; Jean-Loup Faulon

doi:10.1016/s1093-3263(01)00144-9

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Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor.

Donald P Visco·Ramdas S Pophale·Mark D Rintoul·Jean-Loup Faulon

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Abstract

The concept of signature as a molecular descriptor is introduced and various topological indices used in quantitative structure-activity relationships (QSARs) are expressed as functions of the new descriptor. The effectiveness of signature versus commonly used descriptors in QSAR analysis is demonstrated by correlating the activities of 121 HIV-1 protease inhibitors. Our approach to the inverse-QSAR problem consists of first finding the optimum sets of descriptor values best matching a target activity and then generating a focused library of candidate structures from the solution set of descriptor values. Both steps are facilitated by the use of signature.

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Algorithms Databases, Factual Drug Design HIV Protease HIV Protease Inhibitors Molecular Structure Quantitative Structure-Activity Relationship Journal Article Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S.

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Donald P Visco, Ramdas S Pophale, Mark D Rintoul, Jean-Loup Faulon. 2002. Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor.. https://doi.org/10.1016/s1093-3263(01)00144-9

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