Allows exploration of scaffolds or chemical probes for pharmaceutical innovations and chemical biology studies. The scaffolds in ASDB were derived from public databases including ChEMBL, DrugBank, and TCMSP, with a scaffold-based classification approach. Each scaffold was assigned with an InChIKey as its unique identifier, energy-minimized 3D conformations, and other calculated properties. A scaffold is also associated with drugs, natural products, drug targets, and medical indications. The database can be retrieved through text or structure query tools.
Research Center for Drug Discovery, School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou, China; Department of Pharmacy, Cancer Hospital of Shantou University Medical College, Shantou, China; National University of Defense Technology, National Supercomupter Center in Guangzhou, Sun Yat-Sen University, Guangzhou, China
ASDB funding source(s)
This work was supported by the National Science Foundation of China (81173470), National High Technology Research and Development Program of China (863 Program, 2012AA020307).