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Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.
J Chem Phys. 2020 Feb 21;152(7):074103. doi: 10.1063/1.5142636.
J Chem Phys. 2020.
PMID: 32087645
Grid computing in large pharmaceutical molecular modeling.
Claus BL, Johnson SR.
Claus BL, et al.
Drug Discov Today. 2008 Jul;13(13-14):578-83. doi: 10.1016/j.drudis.2008.03.006. Epub 2008 May 3.
Drug Discov Today. 2008.
PMID: 18598912
Review.
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To measure is to know: an approach to CADD performance metrics.
Loughney D, Claus BL, Johnson SR.
Loughney D, et al. Among authors: claus bl.
Drug Discov Today. 2011 Jul;16(13-14):548-54. doi: 10.1016/j.drudis.2011.05.003. Epub 2011 May 13.
Drug Discov Today. 2011.
PMID: 21605697
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3D matched pairs: integrating ligand- and structure-based knowledge for ligand design and receptor annotation.
Posy SL, Claus BL, Pokross ME, Johnson SR.
Posy SL, et al. Among authors: claus bl.
J Chem Inf Model. 2013 Jul 22;53(7):1576-88. doi: 10.1021/ci400201k. Epub 2013 Jul 10.
J Chem Inf Model. 2013.
PMID: 23809058
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Protein-ligand NOE matching: a high-throughput method for binding pose evaluation that does not require protein NMR resonance assignments.
Constantine KL, Davis ME, Metzler WJ, Mueller L, Claus BL.
Constantine KL, et al. Among authors: claus bl.
J Am Chem Soc. 2006 Jun 7;128(22):7252-63. doi: 10.1021/ja060356w.
J Am Chem Soc. 2006.
PMID: 16734479
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Discovery informatics: its evolving role in drug discovery.
Claus BL, Underwood DJ.
Claus BL, et al.
Drug Discov Today. 2002 Sep 15;7(18):957-66. doi: 10.1016/s1359-6446(02)02433-9.
Drug Discov Today. 2002.
PMID: 12546870
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