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

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.

Automated summary

Target identification is a crucial step in drug discovery, and computer-aided methods have emerged as an efficient approach. By identifying disease-related targets, their binding sites, and evaluating the druggability of predicted active sites, computer-aided methods greatly reduce the time and cost associated with experimental target identification. This review provides an overview of computer-based active site identification methods, including binding site identification and druggability assessment, offering guidelines for method selection. The review also includes a list of commonly used databases and tools, examples of individual and combined applications, and a comparison of methods and tools. Challenges and limitations of binding site identification and druggability assessment are discussed, along with recommendations and future perspectives.