A Novel Electron-Conformational Approach to Molecular Modeling for QSAR by Identification of Pharmacophore and Anti-Pharmacophore Shielding
作者:
I.B. Bersuker,
S. Bahceci,
J.E. Boggs,
R.S. Pearlman,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1999)
卷期:
Volume 10,
issue 2-3
页码: 157-173
ISSN:1062-936X
年代: 1999
DOI:10.1080/10629369908039174
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A novel method of pharmacophore identification and activity prediction in structure-activity (structure-property) relationships is worked out as an essential extension and improvement of previous publications. In this method each conformation of the molecular systems in the training set of the SAR problem is presented by both electronic structure and geometry parameters arranged in a matrix form. Multiple comparisons of these matrices for the active and inactive compounds allows one to separate a smaller number of matrix elements that are common for all the active compounds and are not present in the same arrangement in the inactive ones. This submatrix of activity represents the pharmacophore (Pha).
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