Computational Approaches and Drug Discovery: Where Are We Going?

Abstract

Science is a point of view. Two centuries ago, Auguste Comte stated in 1830, “Any attempt to use mathematical methods in the study of chemical problems must be considered profoundly irrational and contrary to the spirit of chemistry…”. But just a few years later (1888), Gay-Lussac changed this perspective: “…perhaps we are not too far from the moment when we will be able to treat the heart of chemical phenomena with computation…”. The efforts to conjugate chemistry, mathematics, and computers were awarded the Nobel Prize in Chemistry in 1998, which was divided equally between Walter Kohn “for his development of the density-functional theory” and John A. Pople “for his development of computational methods in quantum chemistry”. They developed improved energy calculations on molecules and other multi-atom systems, enabling the chemists to perform calculations on systems during reactive encounters. These findings gave a better understanding of chemical dynamics and allowed for predictions regarding the course of chemical reactions