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Exploring polypharmacology in drug design

Authors Patricia Saenz-Méndez
Leif A Eriksson
Published in Rational drug design
Pages 229-243
Publication year 2018
Published at Department of Chemistry and Molecular Biology
Pages 229-243
Language en
Keywords Docking score normalization, Inverse docking, Multi-target docking, Polypharmacology, Selectivity, Target-fishing experiments
Subject categories Chemical Sciences


Nowadays it is widely accepted that one compound can be able to hit several targets at once. This “magic shotgun” approach for drug development properly describes the mechanism of biomolecular recognition. The need to take into account the polypharmacology in structure-based drug design has led to the development of several computational tools. Here we present a computational protocol to identify promising compounds against several biological targets, a protocol known as inverse docking. © Springer Science+Business Media, LLC, part of Springer Nature 2018.

Page Manager: Webmaster|Last update: 9/11/2012

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