The Light and Dark Sides of Virtual Screening: What Is There to Know?

• Published in: International journal of molecular sciences Vol. 20; no. 6; p. 1375
• Main Authors: Gimeno, Aleix, Ojeda-Montes, María José, Tomás-Hernández, Sarah, Cereto-Massagué, Adrià, Beltrán-Debón, Raúl, Mulero, Miquel, Pujadas, Gerard, Garcia-Vallvé, Santiago
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 19.03.2019; MDPI
• Subjects: Binding sites; bioactivity prediction; cheminformatics; Crystallization; Crystallography; drug discovery; Drug Evaluation, Preclinical; Electron density; Electrostatic properties; Generators; Library collections; Ligands; medicinal chemistry; Methods; Molecular Docking Simulation; Proteins; R&D; Reproducibility of Results; Research & development; Researchers; Review; Room temperature; Software; User-Computer Interface; virtual screening; Workflow; drug discovery; virtual screening; bioactivity prediction; medicinal chemistry; cheminformatics
• ISSN: 1422-0067; 1661-6596; 1422-0067
• DOI: 10.3390/ijms20061375

Virtual screening consists of using computational tools to predict potentially bioactive compounds from files containing large libraries of small molecules. Virtual screening is becoming increasingly popular in the field of drug discovery as in silico techniques are continuously being developed, improved, and made available. As most of these techniques are easy to use, both private and public organizations apply virtual screening methodologies to save resources in the laboratory. However, it is often the case that the techniques implemented in virtual screening workflows are restricted to those that the research team knows. Moreover, although the software is often easy to use, each methodology has a series of drawbacks that should be avoided so that false results or artifacts are not produced. Here, we review the most common methodologies used in virtual screening workflows in order to both introduce the inexperienced researcher to new methodologies and advise the experienced researcher on how to prevent common mistakes and the improper usage of virtual screening methodologies.