An approach to series design in the framework of the comparative molecular field analysis three-dimensional quantitative structure-activity relationship (CoMFA 3D-QSAR) method is proposed. This procedure is based on performing cluster analysis on principal components generated from CoMFA energy descriptors. The results of our case study suggest that a CoMFA model derived from a relatively small series of properly selected structures can provide nearly the same amount of information which could be obtained from a much larger data set of analogues
Use of comparative molecular field analysis and cluster analysis in series design / Novellino, E.; Fattorusso, Caterina; Greco, Giovanni. - In: PHARMACEUTICA ACTA HELVETIAE. - ISSN 0031-6865. - 70:(1995), pp. 149-154. [10.1016/0031-6865(95)00014-Z]
Use of comparative molecular field analysis and cluster analysis in series design.
NOVELLINO E.
;FATTORUSSO, CATERINA;GRECO, GIOVANNI
1995
Abstract
An approach to series design in the framework of the comparative molecular field analysis three-dimensional quantitative structure-activity relationship (CoMFA 3D-QSAR) method is proposed. This procedure is based on performing cluster analysis on principal components generated from CoMFA energy descriptors. The results of our case study suggest that a CoMFA model derived from a relatively small series of properly selected structures can provide nearly the same amount of information which could be obtained from a much larger data set of analoguesI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
