Methods and Findings in Experimental and Clinical Pharmacology
Vol. 25, Suppl. A, 2003
ISSN 0379-0355
Copyright 2003 Prous Science, S.A.
CCC: 0379-0355/2003
http://www.prous.com

Molecular Design in the Pharmaceutical Industry: Possibilities, Results and the Future

J. Quintana

Departamento de Modelización Molecular y Quimioinformática, Esteve

Molecular Modeling techniques have been in use in the Pharmaceutical Industry and in academic laboratories for several decades. Several approaches have been applied and have evolved progressively from the initial studies of Structure-Activity Relationships to the modeling and simulation of the structure of genes and proteins and their interactions with ligands.

Although theoretically the interaction of a ligand with an enzyme or receptor may be simulated with computers under some approximations, several issues remain to be solved. For example, the ultimate goal of modeling studies should be to understand the interaction of a ligand with a living organism. However, this involves the understanding of the interactions of the different components of such organisms.

Examples will be provided showing the use of modeling tools in the design of pharmaceuticals that have reached the market. In addition, the current limitations and the current research on this area will be summarized.

Methods and Findings in Experimental and Clinical Pharmacology Vol. 25, Suppl. A, 2003
ISSN 0379-0355 Copyright 2003 Prous Science, S.A. CCC: 0379-0355/2003 http://www.prous.com