Comparison of Performance and Results of Autodock4 and Vina Virtual Screening Software

EasyChair Preprint 6735

Abstract

Virtual screening is a tool that allows to filter groups of substances to select those that have the best characteristics for the function of interest (Vuorinen et al., 2013)⁠. Docking can be used as a virtual screening tool, considering that compounds with higher affinity energy will present higher bioactivity (Khan et al., 2018)⁠. Predictions based on simulations are the result of applying physical formulas to predict the behavior of the protein and the ligand, the set of formulas is called the force field (Jo et al., 2014)⁠. The simulations have shown good predictive power and are widely used in the pharmaceutical industry for the design of new molecules with therapeutic potential (Prieto-Martínez et al., 2018)⁠.

Keyphrases: Active Compound, AutoDock Vina, Docking, acetylcholinesterase enzyme, supercomputer, virtual screening

@booklet{EasyChair:6735,
  author    = {Aldo Yair Tenorio Barajas and Dulce Estefanía Nicolás Álvarez and Andres Reyes Chaparro and Claudia Oliva Mendoza Barrera and Brenda Magaña Trejo and Victor Manuel Altuzar Aguilar},
  title     = {Comparison of Performance and Results of Autodock4 and Vina Virtual Screening Software},
  howpublished = {EasyChair Preprint 6735},
  year      = {EasyChair, 2021}}