TITLE:

COMPUTATIONAL CHALLENGES IN STRUCTURE BASED DRUG DESIGN

DATE:

Friday, November 14th, 2008

TIME:

3:30 PM

LOCATION:

GMCS 214

SPEAKER:

G. Narahari Sastry, Ph.D., Molecular Modeling Group, Electrical and Computer Engineering Department, Indian Institute of Chemical Technology

ABSTRACT:

One of the most promising and challenging areas for the application of computational techniques is in lead optimization or identification of novel biologically active molecules. The advent of a range of software packages, new algorithms and approaches, in conjunction with advances in the number crunching ability of computers, has led to the wide spread use of computational tools in drug discovery and design.

In this talk, I will illustrate our attempts in the domain of structure based drug design. While the principle objective is to “some how” hit at the most potent compound in a given series or to identify new leads, the enthusiasm to explore the underlying reasons for biological activity is interesting in its own right. Effective implementation of any model is possible only when the limitations are clearly understood. The bottlenecks in confronting the current line-up of quantitative quantum mechanical and other approaches in modeling drug-receptor and protein-protein interactions will be addressed. The talk will focus on the following issues a) getting right answers for right reasons, b) validation and benchmarking, c) the technical bottlenecks in procedure implementation. The need to develop new scoring functions which quantitatively evaluate the strength and structural aspects of non-covalent interactions will also be discussed.

HOST:

Sunil Kumar

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