화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.119, No.20, 4608-4617, 1997
Smog - De-Novo Design Method Based on Simple, Fast, and Accurate Free-Energy Estimates .2. Case-Studies in Molecular Design
In this paper, we summarize three ligand design studies performed using the program SMoG, which was developed in our lab. The aim of this presentation is to communicate through examples the potential of this method : 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.