A molecular-modeling toolbox aimed at bridging the gap between medicinal chemistry and computational sciences.

ABSTRACT: In the current era of high-throughput drug discovery and development, molecular modeling has become an indispensable tool for identifying, optimizing and prioritizing small-molecule drug candidates. The required background in computational chemistry and the knowledge of how to handle the complex underlying protocols, however, might keep medicinal chemists from routinely using in silico technologies. Our objective is to encourage those researchers to exploit existing modeling technologies more frequently through easy-to-use graphical user interfaces. In this account, we present two innovative tools (which we are prepared to share with academic institutions) facilitating computational tasks commonly utilized in drug discovery and development: (1) the VirtualDesignLab estimates the binding af

SUBMITTER: Eid S 

PROVIDER: S-EPMC3565289 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature