Abstract
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.
Highlights
Virtual screening consists of using computational tools to predict potentially bioactive compounds from files containing large libraries of small molecules
Like high-throughput screenings (HTS), Virtual screening (VS) protocols are normally used as an early step in the drug discovery process in order to enrich the initial library with active compounds [1]
Virtual screening consists of the sequential application of different methods to reduce the number of chemical compounds from an initial dataset and enriches this dataset with compounds that have some of the characteristics of known active molecules for a specific target
Summary
Virtual screening (VS) is a computational technique used to identify from a large library of compounds those that bind to a specific target, usually an enzyme or receptor. Virtual screening is usually approached hierarchically in the form of a workflow, sequentially incorporating different methods, which act as filters that discard undesirable compounds (see Figure 1) This makes it possible to take advantage of strengths and avoid limitations of the individual methods [1,2]. Like high-throughput screenings (HTS), VS protocols are normally used as an early step in the drug discovery process in order to enrich the initial library with active compounds [1]. A VS procedure does not always allow to obtain compounds but its main purpose can be to obtain structurally diverse lead compounds that may be improved in with a high activity [1], but its main purpose can be to obtain structurally diverse lead compounds subsequent hit-to-lead and lead optimization stages. Methodologies and advise the experienced researcher on how to prevent common mistakes and the improper usage of VS methodologies
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