January 27, 2016
Speaker:Dr. Armin Sobhani, UOIT
Title: Computational Evaluation of Drug-Receptor Interactions
Abstract: Use of computational techniques in drug discovery is becoming integrated part of the pharmaceutical industry. Different terms are being used to refer to this field, including computer-aided drug design (CADD), computer-aided molecular design (CAMD), computer-aided molecular modeling (CAMM), rational drug design and in silico drug design.
Commonly used computational approaches for in silico drug design include ligand-based drug design (pharmacophore, a 3D spatial arrangement of chemical features essential for biological activity), structure-based drug design (drug-target docking), and quantitative structure-activity relationships (QSAR).
In this talk, first I will provide an overview of the computational methods for the second approach (i.e. molecular docking). Then I describe the approach we have developed to tackle the problem while I was working at Life Sciences Department of Barcelona Supercomputing Center.