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Review
. 2022 Oct 20;27(20):7103.
doi: 10.3390/molecules27207103.

In Silico Methods for Identification of Potential Active Sites of Therapeutic Targets

Jianbo Liao  1   2 , Qinyu Wang  1 , Fengxu Wu  3 , Zunnan Huang  1   4
Affiliations
Review

In Silico Methods for Identification of Potential Active Sites of Therapeutic Targets

Jianbo Liao et al. Molecules. .

Abstract

Target identification is an important step in drug discovery, and computer-aided drug target identification methods are attracting more attention compared with traditional drug target identification methods, which are time-consuming and costly. Computer-aided drug target identification methods can greatly reduce the searching scope of experimental targets and associated costs by identifying the diseases-related targets and their binding sites and evaluating the druggability of the predicted active sites for clinical trials. In this review, we introduce the principles of computer-based active site identification methods, including the identification of binding sites and assessment of druggability. We provide some guidelines for selecting methods for the identification of binding sites and assessment of druggability. In addition, we list the databases and tools commonly used with these methods, present examples of individual and combined applications, and compare the methods and tools. Finally, we discuss the challenges and limitations of binding site identification and druggability assessment at the current stage and provide some recommendations and future perspectives.

Keywords: binding site; drug discovery; druggability; target identification; therapeutic target.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Flow chart of computer-based identification of potential drug targets.
Figure 2
Figure 2
Overview of binding site identification and druggability evaluation.
Figure 3
Figure 3
Classification of methods for the identification of binding sites.
Figure 4
Figure 4
Tools used in ligand-specific methods to predict binding sites.
Figure 5
Figure 5
Process for choosing appropriate binding site identification methods.
Figure 6
Figure 6
Process for choosing appropriate druggability evaluation methods.
See this image and copyright information in PMC

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