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

International Journal of Molecular Sciences

Santiago Garcia-Vallvé¹  Adrià Cereto-Massagué¹  MaríaJosé Ojeda-Montes¹  Miquel Mulero¹  Gerard Pujadas²  Sarah Tomás-Hernández²  Raúl Beltrán-Debón²  Aleix Gimeno² 

[1] Nutrition, Departament de Bioquímica i Biotecnologia, Universitat Rovira i Virgili, Campus de Sescelades, 43007 Tarragona, Catalonia, Spain;;Research group in Cheminformatics &

关键词: bioactivity prediction;    cheminformatics;    drug discovery;    medicinal chemistry;    virtual screening;   

DOI  :  10.3390/ijms20061375

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown