Cover image for Vol. 13 Issue 4

Editorial Board Chairs: Karl-Heinz Altmann, Antonello Mai, Rainer Metternich. Editor: David Peralta

Impact Factor: 3.225

ISI Journal Citation Reports © Ranking: 2016: 17/60 (Chemistry Medicinal); 73/257 (Pharmacology & Pharmacy)

Online ISSN: 1860-7187

Associated Title(s): Angewandte Chemie International Edition, Chemistry - A European Journal, Chemistry – An Asian Journal, ChemBioChem, Medicinal Research Reviews, Molecular Informatics

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February 09, 2018

VIP: Hit Dexter: Predicting Frequent Hitters

VIP: Hit Dexter: Predicting Frequent HittersC. Stork, J. Wagner, N.-O. Friedrich, C. de Bruyn Kops, M. Šícho, J. Kirchmair*

False-positive assay readouts caused by badly behaving compounds pose a major challenge to experimental screening. Few in silico methods exist that allow the prediction of such problematic compounds. Scientists at the Center for Bioinformatics of the University of Hamburg developed a machine-learning approach that allows the identification of compounds likely to trigger positive signals in biochemical assays with high accuracy Read more...

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    Accepted manuscript online: 23 FEB 2018 10:01PM EST | DOI: 10.1002/cmdc.201700779

  2. Preparation of Tetradentate Copper Chelators as Potential Anti-Alzheimer Agents

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    Version of Record online: 23 FEB 2018 | DOI: 10.1002/cmdc.201700724

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    The three databases of PubChem, ChemSpider, and UniChem capture the majority of open chemical structure records. Collectively, they constitute a massively enabling resource for cheminformatics, chemical biology, and drug discovery. It is important for users to have at least some appreciation of differential content to enable utility judgments for the tasks at hand. This turns out to be challenging. By comparing the three resources in detail, this review assesses their differences, some of which are not obvious.

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