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
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.