SEMINAR

Speaker: Jose L. Medina-Franco, Ph.D.

Assistant Member, Torrey Pines Institute for Molecular Studies, Fort Pierce, FL, and Affiliate Research Assistant Professor, Department of Biological Sciences, College of Science, Florida Atlantic University, Boca Raton, FL

Title: Chemoinformatics and Molecular Modeling in Drug Discovery

Venue: BS 105

Date: April 25, 2008

Abstract:

Chemoinformatics and molecular modeling approaches have increasingly importance in drug discovery. The capability of computational methods to integrate chemistry information with experimental data has resulted in several drugs currently on the market. The vast number of techniques now available such as molecular docking, pharmacophore modeling, molecular dynamics, structure and ligand-based virtual screening, to name a few, have contributed not only to the better understanding and optimization of active molecules but also to the discovery of new active compounds. The application of such techniques is of significant importance due to the increasing information obtained with experimental approaches like combinatorial chemistry and high-throughput screening.

In this seminar, several computational strategies for obtaining knowledge from compound collections are presented. Methodologies include chemotype analysis, visualization of the chemical space, similarity and docking-based profiling of combinatorial libraries and other compound databases. We have applied a number of these approaches to the virtual screening of a library with more 100,000 molecules for protein kinase B inhibitors, an attractive target for the treatment of cancer. The Fast Rigid Exhaustive Docking program (FRED, OpenEye Scientific Sotfware, Santa Fe, NM) and other structure-based design approaches have lead to promising compounds.

Contact for more details: rnarayan@fau.edu

URL: http://www.science.fau.edu/fbrcf/