期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 20, 期 6, 页码 429-438出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/S1093-3263(01)00144-9
关键词
inverse-QSAR; signature; topological indices; molecular descriptor
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. (C) 2002 Elsevier Science Inc. All rights reserved.
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