Optimizing Electrostatic Similarity for Virtual Screening: A New Methodology

Abstract

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.

MultiPharm-DT: A Multi-Objective Decision Tool for Ligand-Based Virtual Screening Problems

“…To compare the two methodologies, we decided to use OptiPharm in its two versions (Puertas-Martín et al, 2019;Puertas-Martín et al, 2020) and MultiPharm. OptiPharm is a recent piece of software designed to work with the LBVS problem which implements an evolutionary global optimization algorithm that can solve any optimization problem related to the similarity of two compounds, a query and target molecules.…”

“…OptiPharm has proved to be very competitive when maximizing the shape similarity, as well as the electrostatic. For a more comprehensive explanation of the software and the obtained results, reading the original works (Puertas-Martín et al, 2019;Puertas-Martín et al, 2020) is recommended. It is also available in the free-to-use server BRUSELAS (Banegas-Luna et al, 2019).…”

Improving drug discovery through parallelism

“…The latest of them and designed by us, is OptiPharm, an evolutionary and parameterizable algorithm. OptiPharm has been compared against different state-of-art, getting betters results [ 14 , 15 ]. The way it was designed allows adapting to the user’s needs.…”