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 ar...

Full description

Saved in:
Bibliographic Details
Published in:Journal of the American Chemical Society 1997-05, Vol.119 (20), p.4608-4617
Main Authors: DeWitte, Robert S, Ishchenko, Alexey V, Shakhnovich, Eugene I
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja963689+