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Machine Learning to Identify Flexibility Signatures of Class A GPCR Inhibition.

Bemister-Buffington J, Wolf AJ, Raschka S, Kuhn LA. Bemister-Buffington J, et al. Biomolecules. 2020 Mar 14;10(3):454. doi: 10.3390/biom10030454. Biomolecules. 2020. PMID: 32183371 Free PMC article.

Detecting the native ligand orientation by interfacial rigidity: SiteInterlock.

Raschka S, Bemister-Buffington J, Kuhn LA. Raschka S, et al. Among authors: bemister buffington j. Proteins. 2016 Dec;84(12):1888-1901. doi: 10.1002/prot.25172. Epub 2016 Oct 17. Proteins. 2016. PMID: 27699847

Protein-ligand interfaces are polarized: discovery of a strong trend for intermolecular hydrogen bonds to favor donors on the protein side with implications for predicting and designing ligand complexes.

Raschka S, Wolf AJ, Bemister-Buffington J, Kuhn LA. Raschka S, et al. Among authors: bemister buffington j. J Comput Aided Mol Des. 2018 Apr;32(4):511-528. doi: 10.1007/s10822-018-0105-2. Epub 2018 Feb 12. J Comput Aided Mol Des. 2018. PMID: 29435780

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