SMOG - DE-NOVO DESIGN METHOD BASED ON SIMPLE, FAST, AND ACCURATE FREE-ENERGY ESTIMATES .2. CASE-STUDIES IN MOLECULAR DESIGN

Authors
DEWITTE RS ISHCHENKO AV SHAKHNOVICH EI
Citation
Rs. Dewitte et al., SMOG - DE-NOVO DESIGN METHOD BASED ON SIMPLE, FAST, AND ACCURATE FREE-ENERGY ESTIMATES .2. CASE-STUDIES IN MOLECULAR DESIGN, Journal of the American Chemical Society, 119(20), 1997, pp. 4608-4617
Citations number
7
Categorie Soggetti
Chemistry
Journal title
Journal of the American Chemical Society → ACNP
ISSN journal
00027863
Volume
119
Issue
20
Year of publication
1997
Pages
4608 - 4617
Database
ISI
SICI code
0002-7863(1997)119:20<4608:S-DDMB>2.0.ZU;2-K
Abstract
In this paper, we summarize three ligand design studies performed usin g the program SMoG, which was developed in our lab. The aim of this pr esentation is to communicate through examples the potential of this me thod: the richness of the molecules that can be developed and the ease with which they are found. In particular, we present suggestions for ligands to Src SH3 domain (specificity pocket and LP site) and CD4.