ChemMedChem

Cover image for Vol. 12 Issue 12

Editorial Board Chairs: Antonello Mai, Rainer Metternich. Assoc. Editors: David Peralta, Scott Williams (Sr)

Impact Factor: 3.225

ISI Journal Citation Reports © Ranking: 2016: 17/60 (Chemistry Medicinal); 73/256 (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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June 12, 2017

VIP: Redox-Active Ruthenium(II) Polypyridyl Complexes

N. Alatrash, E. S. Narh, A. Yadav, M.-J. Kim, T. Janaratne, J. Gabriel, F. M. MacDonnell

Various ruthenium polypyridyl complexes (RPCs) have been explored as potential drugs or therapeutics for nearly a half a century now. Relatively few animal studies have been conducted with RPCs, and most of these reveal RPCs to be potent inhibitors of acetylcholine esterase (AChE) which leads to acute neurotoxicity in vivo at modest doses, severely limiting therapeutic potential. Read more...

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Recently Published Articles

  1. Matched Molecular Pair Analysis on Large Melting Point Datasets: a Big Data Perspective

    Michael Withnall, Hongming Chen and Igor V. Tetko

    Accepted manuscript online: 26 JUN 2017 09:18AM EST | DOI: 10.1002/cmdc.201700303

  2. Kinome-Wide Profiling Prediction of Small Molecules

    Frieda A. Sorgenfrei, Dr. Simone Fulle and Dr. Benjamin Merget

    Version of Record online: 26 JUN 2017 | DOI: 10.1002/cmdc.201700180

    Thumbnail image of graphical abstract

    Kinome-wide prediction of kinase inhibitors: The capabilities of proteochemometric (PCM) models to make large-scale predictions on the entire kinome was explored. The combination of a compound fingerprint with a protein fingerprint 1) improves the activity prediction for each kinase relative to individually trained models and 2) enables prediction of the activity of compounds for the entire kinome, including cancer-related resistance mutations.

  3. Residence Time, a New parameter to Predict Neurosteroidogenic Efficacy of Translocator Protein (TSPO) Ligands: the Case Study of N,N-Dialkyl-2-arylindol-3-ylglyoxylamides

    Prof. Barbara Costa, Prof. Sabrina Taliani, Dr. Eleonora Da Pozzo, Dr. Elisabetta Barresi, Dr. Marco Robello, Dr. Chiara Cavallini, Dr. Sandro Cosconati, Prof. Federico Da Settimo, Prof. Ettore Novellino and Prof. Claudia Martini

    Version of Record online: 22 JUN 2017 | DOI: 10.1002/cmdc.201700220

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    How long can you stay? The neurosteroidogenic efficacy of translocator protein (TSPO) ligands can be predicted by evaluating the amount of time—the residence time—that a given ligand spends in the target rather than the binding affinity. This aids in the development of novel compounds with promising pharmacological properties and therapeutic potential.

  4. Thiazole-Based σ1 Receptor Ligands: Diversity by Late-Stage C−H Arylation of Thiazoles, Structure–Affinity and Selectivity Relationships, and Molecular Interactions

    Dr. Artur K. Kokornaczyk, Dr. Dirk Schepmann, Prof. Dr. Junichiro Yamaguchi, Prof. Dr. Kenichiro Itami, Dr. Erik Laurini, Dr. Maurizio Fermeglia, Prof. Dr. Sabrina Pricl and Prof. Dr. Bernhard Wünsch

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    Bioisosteric benefits: To increase σ1 receptor ligand efficiency of spirocylic thiophenes, the thiophene ring was replaced with a thiazole, and the pyran ring was opened to afford 53 derivatives. Among these, two pyridyl-substituted thiazole derivatives were most promising, with low-nanomolar σ1 affinity, high σ12 selectivity, low lipophilicity, and very good ligand efficiency, indicating promising pharmacodynamics and pharmacokinetics.

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