eSHAFTS, a user-friendly graphical working environment based on molecular 3D similarity method, has been developed. The overarching goal of eSHAFTS is to provide a computational platform that facilitates both experts and non-specialists to utilize common computational methodologies germane to drug discovery, such as drug repurposing, polypharmacology, hit compounds identification and scaffold hopping studies.

To do so, eSHAFTS provides

• (1) a storage facility for chemical structures with bioactivities and associated target annotations (>350,000) and non-annotated compounds for virtual screening (>300,000),
• (2) an efficient combination of the SHAFTS, Cyndi, OpenBabel, JChemPaint and Jmol suites,
• (3) powerful user account management system, as well as data security and privacy protection mechanisms.