Date: Wednesday 27th of November 2019, 14:00.
Location: INB3305 (Isaac Newton Building, #14).

‘Computational chemistry: principles and techniques for drug discovery’

by Karen C. Weber, Centro de Ciências Exatas e da Natureza, Federal University of Paraíba, João Pessoa, Brazil.

Abstract:

Relying on physical principles and making use of computers and algorithms, computational chemistry can be regarded as the general term for a very diverse set of techniques currently employed in academic and pharmaceutical industry contexts to shorten the way towards the discovery of new drugs. This seminar is intended to provide an overview on the overall drug discovery process and the main computational chemistry approaches, such as QSAR modeling, docking and molecular dynamics, illustrated by successful examples. Open issues and perspectives will be covered as well.