Abstract
New drug discovery is a time-consuming and capital intensive process. However, the growing use of various computer-aided drug design (CADD) methods has reduced the time and the cost of developing a new drug. CADD methods such as docking have contributed to both lead identification and lead optimization. Particularly, the use of a docking-based virtual screening (DBVS) technique is a popular computational method for lead identification. The chapter provides various resources available for carrying out docking/DBVS. Tools, software, web portals for targets, ligands, binding site prediction, and docking are provided with brief descriptions. Moreover, currently accessible high-end graphics processing unit, grid-based, and cloud computing facilities are also discussed. The resources provided in the chapter will help researchers to carry out docking-based lead identification/optimization in their new drug discovery campaign.
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