Development of a web-server for identification of common lead molecules for multiple protein targets

Abstract

Due to increasing unresponsiveness of drugs to single targets in the form of resistance or presence of alternate mechanisms in case of complex diseases and disorders, etc., the focus is shifting towards polypharmacology. It is desirable that a drug works on multiple targets to elicit guaranteed/multiplier effect. Here, we provide a one stop solution to the quest of finding common leads for multiple protein targets. The computational protocol designed involves screening, docking, and scaffold-based optimization of hit molecules from a variety of compound libraries against any two specified protein targets. The protocol is validated with five case studies involving five pairs of proteins with varying active site similarities. The methodology is able to recover the known common FDA approved drugs against them. A web-server named “Multi-Target Ligand Design” is created and made freely accessible at http://www.scfbio-iitd.res.in/multitarget/.