Mahendra Awale

February 21, 2017

The polypharmacology browser: a web-based multi-fingerprint target prediction tool using ChEMBL bioactivity data

Abstract Background: Several web-based tools have been reported recently which predict the possible targets of a small molecule by similarity…

October 23, 2015

PDB-Explorer: a web-based interactive map of the protein data bank in shape space

Abstract Background: The RCSB Protein Data Bank (PDB) provides public access to experimentally determined 3D-structures of biological macromolecules (proteins, peptides…

April 29, 2014

A multi-fingerprint browser for the ZINC database

Abstract To confirm the activity of an initial small molecule ‘hit compound’ from an activity screening, one needs to probe…