How Reliable Are Ligand-Centric Methods for Target Fishing?

Author:

Peón Antonio,Dang Cuong C.,Ballester Pedro J.

Publisher

Frontiers Media SA

Subject

General Chemistry

Reference43 articles.

1. Exploring polypharmacology using a ROCS-based target fishing approach;AbdulHameed;J. Chem. Inf. Model.,2012

2. Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening;Ain,2015

3. ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics;Armstrong;J. Comput. Aided Mol. Des.,2010

4. Ultrafast shape recognition: method and applications;Ballester;Future Med. Chem.,2011

5. Ultrafast shape recognition for similarity search in molecular databases;Ballester;Proc. R. Soc. A Math. Phys. Eng. Sci.,2007

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