Category Archives: Software

More physicochemical musings & ChEMBL


Following on from his earlier papers (e.g. ADMET rules of thumb for candidate drug design), Gleeson’s most recent publication in Nature Reviews|Drug Discovery details a now familiar tale of physicochemical woe associated with the failure of many medicinal chemistry programmes to … Continue reading

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Reducing bioactivation potential by chemical design


Continuing the theme of an earlier post, an excellent article in Current Topics in Medicinal Chemistry looks at the issue of adverse drug events associated with the formation of reactive intermediates.  The authors (from Novartis) give some background to drug-related … Continue reading

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PoseView


Workers at the Center for Bioinformatics, University of Hamburg recently published an article describing a freely accessible web-based application (PoseView) which automatically generates two-dimensional diagrams of macromolecular complexes illustrating the key ligand-protein interactions.   In the article the authors describe the … Continue reading

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