Molecular modeling and drug desing workshop @ CMSD@2-7AUG2010

Recently a workshop has been held at CMSD (Centre for Molecular Simulation and Design), University of Hyderabad. Several eminent scientists from academic and research institutes along with several bioinformatics and chem(i/o)informatics commercial software company professionals have gathered together to flow the lights of research and its pros and cons at the present scenario in the world and to provide hands on experience on several software tools related to Molecular modeling, docking, dynamics and drug design and drug discovery etc.  The hallmark points of the workshop concentrically says that the market of the bioinformatics related work depends to a major extent on drug design and discovery. The bottle neck of the process what they mentioned is the predictive approximations of the softwares those carry out in-silico calculations are relatively far from absoluteness of the in-vivo system of cellular environment.  Some scientists point out that instead of designing new drugs, the characteristics and activities of which are less understood it is better to carry out experiments/calculations on existing drugs by fragment changes keeping the molecule intact. A set of well experienced and eminent group speaks that quantum mechanics based approaches  would give rise to approximations to reach >99% accurate, in what ever the perspective it is.  The paradoxical principles in protein modeling is considered to be one of the problems in understanding the accuracy of the binding site and close and pin point scale of binding energies. On the other hand from opinions of many scientists PDBs that can suggest an understanding of how a molecule looks like and may work like, is just a snapshot of the protein which can give us a virtual sculpture of the protein. Though molecular dynamics looks promising to make the protein sculpture to attain life, the computation cost and limitation in the accuracy are again questioning it. It may be explained a long but by cutting it to short it can be concluded that.. In the contemporary world in-silico  experiments in congruence with and support from bench work/ wet lab experiments only can give fruitful results to a successful research in life sciences.