Computer-Aided Drug Discovery and Development

Computer-aided approaches have been widely used in pharmaceutical research to improve the efficiency of the drug discovery and development pipeline. To identify and design small molecules as clinically effective therapeutics, various computational methods have been evaluated as promising strategies, depending on the purpose and systems of interest. Both ligand and structure-based drug design approaches are powerful technologies, which can be applied to virtual screening for lead identification and optimization. Here, we review the progress in this field and summarize the application of some new technologies we developed. These state-of-the-art tools have been used for the discovery and development of active agents for various diseases, in particular for cancer therapies. The described protocols are appropriate for all drug discovery stages, but expertise is still needed to perform the studies based on the targets of interest.