NOVEL DRUG TARGETS library

DL_novel_drug_targets_FPT_33715.sdf

DL_novel_drug_targets_GAG_12033.sdf

DL_novel_drug_targets_MYH7_14379.sdf

DL_novel_drug_targets_XPO1_12441.sdf

A chemical library has been developed to facilitate the screening of inhibitors targeting several proteins, including farnesyl protein transferase (FPT), HIV-1 capsid protein p24 (GAG), exportin 1 (XPO1), and β-cardiac myosin 7 (MYH7). The primary objective of this library is to identify potential inhibitors that could contribute to the creation of new therapeutic agents. It comprises molecules capable of interacting with these target proteins, which is essential for understanding their mechanisms of action and advancing drug development. To construct this library, publicly accessible databases such as DrugBank and ZINC were utilized, which provide comprehensive information on chemical compounds at various development stages. The integration of machine learning techniques enabled a virtual screening process across the entire ChemDiv collection, allowing for the identification of potentially active molecules. This method has significantly enhanced both the efficiency and accuracy of the screening process, potentially leading to the discovery of new compounds that can effectively inhibit the specified target proteins.