The progress in computer-aided drug design (CADD) approaches over the past decades accelerated the early-stage pharmaceutical research. Many powerful standalone tools for CADD have been developed in academia. As programs are developed by various research groups, a consistent user-friendly online graphical working environment, combining computational techniques such as pharmacophore mapping, similarity calculation, scoring, and target identification is needed. We presented iDrug, a versatile web server for both pharmacophore- and similarity-based virtual screening and target identification to facilitate computational drug discovery. The interface is easy-to-use and can be accessed by user customized sessions to free them from installing standalone softwares. iDrug provides ready-to-access compounds and pharmacophore target databases for virtual screening and target identification. Various applications like binding site identification, structure-based pharmacophore derivation, conformational sampling, pharmacophore searching, and 3D similarity calculation are integrated as individual modules. It enables interactive editing and refinement of pharmacophore hypothesis as well as flexible customization of the parameters. The featured job management system ensures the user privacy and project tracking through a session-based mechanism. iDrug is accessible free of charge at http://lilab.ecust.edu.cn/idrug.

J. Cheminform., 2014. 6 : 28