Category Archives: Computational Methods

GPCR structure and modeling


A recently published letter from scientists at Boehringer Ingelheim nicely summarizes recent advances in our understanding of G protein-coupled receptor (GPCR) structure and function. X-ray structures of the inactive forms of bovine rhodopsin (2000), β2 adrenergic receptor (2007 – with antibody … Continue reading

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Structure-based design of BACE inhibitors


In a recent post the difficulties of developing drug-like and CNS penetrant inhibitors of β-secretase (BACE-1 or ASP-2) were hinted at (a detailed account of the state of the art can be found in this book).  Many of the reported inhibitors … Continue reading

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Halogen Bonding


Investigators at Roche recently published a communication describing a systematic study of halogen bonding effects in protein-ligand complexes of human Cathepsin L (hCatL).  They found that an inhibitor incorporating a 4-chlorophenyl moiety enhanced binding affinity by a factor of 13, … Continue reading

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Atropisomerism in Drug Discovery


Following up on their earlier mini-review, the authors of this recent paper outline their work at Boehringer Ingelheim on developing methodology and strategies for dealing with the issue of atropisomerism in drug discovery.  The authors highlight the fact that, whilst the … Continue reading

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