Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology
Savíns Puertas Martín, Juana L. Redondo, Horacio Pérez‐Sánchez, Pilar M. Ortigosa · Informatica · 2020
Ligand Based Virtual Screening methods are widely used in drug discovery as filters for subsequent in-vitro and in-vivo characterization. Since the databases processed are enormously large, this pre-selection process requires the use of fast and precise methodologies. In this work, the similarity between compounds is measured in terms of electrostatic potential. To do so, we propose a new and alternative methodology, called LBVS-Electrostatic. Accordingly to the obtained results, we are able to conclude that many of the compounds proposed with our novel approach could not be discovered with the classical one.