2 research outputs found
<i>Sanjeevini: </i>A comprehensive active site directed lead design software
21-33Sanjeevini - a comprehensive
active site directed lead compound design software, based on the on-going research
in our laboratory, is described here. The computational pathway integrates several
protocols proceeding from the design of chemical templates to lead-like molecules,
given the three dimensional structure of the target protein and a definition of
its
active site. A conscious attempt has been
made to handle the target biomolecule and the candidate drug molecules at the atomic
level retaining system independence while providing access for systematic improvements
at the force field level. Concerns related to geometry of the molecules, partial
atomic charges, docking of candidates in the active site, flexibility
and solvent effects are accounted for at
the current state-of-the-art. To ensure theoretical ri gor, binding free energy
estimates are developed for candidate molecules with the target protein within
the framework of statistical mechanics. We present herein, the technical and scientific
features of Sanjeevini, its validation and scope for further improvement.
Some modules of Sanjeevini have been made accessible at http ://www.scfbio-iitd.res.
in/drugdes/ sanjeevini.html