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Materials Informatics

Olexandr Isayev, Alexander Tropsha, Stefano Curtarolo

Biomolecular Simulations in Structure-Based Drug Discovery

Francesco L. Gervasio, Vojtech Spiwok, Raimund Mannhold, Helmut Buschmann, Jörg Holenz

Chemoinformatics: Basic Concepts and Methods

Thomas Engel, Johann Gasteiger
O-Book 
Jun 2018
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Reviews in Computational Chemistry, Volume 31

Abby L. Parrill, Kenny B. Lipkowitz
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