PRO-LIGAND - AN APPROACH TO DE-NOVO MOLECULAR DESIGN .5. TOOLS FOR THE ANALYSIS OF GENERATED STRUCTURES

Authors
CLARK DE MURRAY CW
Citation
De. Clark et Cw. Murray, PRO-LIGAND - AN APPROACH TO DE-NOVO MOLECULAR DESIGN .5. TOOLS FOR THE ANALYSIS OF GENERATED STRUCTURES, Journal of chemical information and computer sciences, 35(5), 1995, pp. 914-923
Citations number
79
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
35
Issue
5
Year of publication
1995
Pages
914 - 923
Database
ISI
SICI code
0095-2338(1995)35:5<914:P-AATD>2.0.ZU;2-K
Abstract
A pressing problem facing users of de novo design programs and 3-D dat abase searching software is how to cope with the large numbers of stru ctures which can be produced as answers to a given design question. In this paper, an integrated suite of tools for molecular structure anal ysis is described which can assist in the evaluation of large answer s ets. The suite includes tools for clustering and ranking of structures by various criteria and for 2-D substructure searching. The use of th e tools is illustrated with reference to the evaluation of two large a nswer sets generated by our in-house de novo design system, PRO_LIGAND .