Are high information content calculations better than low information content calculations? From 2D/3D descriptors to scoring functions, pharmacophores and molecular orbitals

COMP 47

Alexander A. Alex, James E. J. Mills, and Marcel J. de Groot. Molecular Informatics, Structure and Design, Pfizer Global Research and Development, Sandwich Laboratories, Ramsgate Road, Sandwich, United Kingdom
High information content and low information content calculations both have their place in Computational Chemistry and make valuable contributions towards state-of-the-art Drug Discovery. This is highlighted with applications to Drug Discovery programs, including structure-based drug design, structure-based and ligand-based virtual screening, pharmacophore database searching, ADMET predictions and molecular orbital calculations on reaction mechanisms. This paper emphasises the importance of applying the most suitable method to give the most relevant results within a time frame that is compatible with the pace of modern Drug Discovery programs.