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Welcome to the ElectroShape Polypharmacology server!
The ElectroShape Polypharmacology server is a tool that enables any user to estimate polypharmacology profiles and side effects of compounds based on the molecular similarity concept.
ElectroShape1 is a method that compares the distance and charge distributions of a molecule from 4 different surrounding points, which allows its 3D similarity to other molecules to be assessed in a very fast and efficient way. In addition, the calculated molecular descriptors can be stored for further use, which speeds up subsequent searches.
In this server, you will find a web tool that uses the ElectroShape and1 SEA2 methods to estimate polypharmacology profiles for any compound using curated information available from DrugBank.
1 ElectroShape: M. Stuart Armstrong, Garrett M. Morris, Paul W. Finn, Raman Sharma, Loris Moretti, Richard I. Cooper, W. Graham Richards. ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics. Journal of Computer-Aided Molecular Design. 2010, 24(9), pp 789-801 10.1007/s10822-010-9374-0
2SEA: Michael J Keiser, Bryan L Roth, Blaine N Armbruster, Paul Ernsberger, John J Irwin & Brian K Shoichet. Relating protein pharmacology by ligand chemistry. Nature Biotechnology 25, 197 - 206 (2007) 10.1038/nbt1284