MOLECULAR QUANTUM SIMILARITY MEASURES TUNED 3D QSAR - AN ANTITUMORAL FAMILY VALIDATION-STUDY

Citation
L. Amat et al., MOLECULAR QUANTUM SIMILARITY MEASURES TUNED 3D QSAR - AN ANTITUMORAL FAMILY VALIDATION-STUDY, Journal of chemical information and computer sciences, 38(4), 1998, pp. 624-631
Citations number
51
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
ISSN journal
00952338
Volume
38
Issue
4
Year of publication
1998
Pages
624 - 631
Database
ISI
SICI code
0095-2338(1998)38:4<624:MQSMT3>2.0.ZU;2-I
Abstract
In this work, a new methodology to construct a tuned QSAR model is pre sented, which is based on a convex set formalism. The present procedur e continues previous 3D QSAR studies, performed using molecular quantu m similarity measures (MQSM). With this new computational tool, the ef ficiency of MQSM applied to QSAR analysis is significantly improved. A reliable QSAR model is obtained using convex linear combinations of d ifferent kinds of MQSM, corresponding to different quantum-mechanical operators related to the quantum similarity integral. The active compo unds studied here, as a case study, are a set of antitumor agents, the camptothecin molecule and analogues, and the property evaluated is th e topoisomerase-I inhibition activity. Before performing a tuned QSAR analysis with this particular molecular set, a simple QSAR study for a ll the different possible types of MQSM is carried out. In addition, a nother application of MQSM is presented, to determine which method can be used to optimize molecular structures in order to reproduce experi mental molecular geometries as well as possible.