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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  1. CHIPMUNK: A Virtual Synthesizable Small-Molecule Library for Medicinal Chemistry, Exploitable for Protein–Protein Interaction Modulators

    Lina Humbeck, Sebastian Weigang, Till Schäfer, Prof. Dr. Petra Mutzel and Dr. Oliver Koch

    Version of Record online: 20 FEB 2018 | DOI: 10.1002/cmdc.201700689

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    CHIPMUNK is a library containing 95 million molecules derived from in silico reactions. It covers novel chemical space and is suited for the design of new protein–ligand and protein–protein interaction inhibitors extending the chemical space beyond the rule of five. It will therefore assist future drug design projects. One unique feature are clustered subsets that contain the target space based on ChEMBL data.

  2. Phenylboronic Acid Derivatives as Validated Leads Active in Clinical Strains Overexpressing KPC-2: A Step against Bacterial Resistance

    Dr. Giuseppe Celenza, Dr. Mattia Vicario, Dr. Pierangelo Bellio, Dr. Pasquale Linciano, Prof. Mariagrazia Perilli, Dr. Antonio Oliver, Dr. Jesús Blazquez, Dr. Laura Cendron and Dr. Donatella Tondi

    Version of Record online: 20 FEB 2018 | DOI: 10.1002/cmdc.201700788

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    Phenylboronic acid derivatives active against KPC-2 carbapenemase with nanomolar affinity were designed. These derivatives are able to restore susceptibility to meropenem in clinical strains overexpressing KPC-2 and are not cytotoxic to human cells. Structures of the best inhibitors in complex with KPC-2 were obtained. Kinetic descriptions of slow binding, time-dependent inhibition, and interaction geometries in KPC-2 were fully investigated.

  3. 1,3,5-Triazino Peptide Derivatives: Synthesis, Characterization, and Preliminary Antileishmanial Activity

    Prof. Sherine N. Khattab, Dr. Hosam H. Khalil, Prof. Adnan A. Bekhit, Prof. Mohamed M. Abd El-Rahman, Prof. Beatriz G. de la Torre, Prof. Ayman El-Faham and Prof. Fernando Albericio

    Version of Record online: 20 FEB 2018 | DOI: 10.1002/cmdc.201700770

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    Running rings around trypanosomes: 1,3,5-Triazino peptide derivatives were assessed for antileishmanial activity. Four dipeptide amide derivatives demonstrated better antipromastigote or antiamastigote activity than the reference standard drug miltefosine and showed no significant acute toxicity.

  4. Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA

    Dr. Federica Prati, Dr. Fabio Zuccotto, Dr. Daniel Fletcher, Dr. Maire A. Convery, Dr. Raquel Fernandez-Menendez, Dr. Robert Bates, Dr. Lourdes Encinas, Jingkun Zeng, Dr. Chun-wa Chung, Dr. Paco De Dios Anton, Dr. Alfonso Mendoza-Losana, Dr. Claire Mackenzie, Dr. Simon R. Green, Margaret Huggett, Dr. David Barros, Prof. Paul G. Wyatt and Dr. Peter C. Ray

    Version of Record online: 19 FEB 2018 | DOI: 10.1002/cmdc.201700774

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    Functional group complexity fragment hits facilitated rapid fragment-based lead generation against Mycobacterium tuberculosis InhA, to afford novel and potent InhA inhibitors with good ligand efficiency metrics for optimization.

  5. A Sulfonozanamivir Analogue has Potent Anti-influenza Virus Activity

    Ádám Hadházi, Linghui Li, Benjamin Bailly, Andrea Maggioni, Gael Martin, Larissa Dirr, Jeffrey Dyason, Robin Thomson, George Gao, Anikó Borbás, Thomas Ve, Mauro Pascolutti and Mark von Itzstein

    Accepted manuscript online: 17 FEB 2018 06:10AM EST | DOI: 10.1002/cmdc.201800092