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Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors.

, , , , , and . J. Chem. Inf. Model., 60 (2): 880-889 (2020)

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Structure Based Design of Potential Inhibitors of Steroid Sulfatase., , , , and . IWPACBB, volume 74 of Advances in Intelligent and Soft Computing, page 151-156. Springer, (2010)ClogPalk: a method for predicting alkane/water partition coefficient., , and . J. Comput. Aided Mol. Des., 27 (5): 389-402 (2013)Automated molecule editing in molecular design., , , , and . J. Comput. Aided Mol. Des., 27 (8): 655-664 (2013)Ligand efficiency metrics considered harmful., , and . J. Comput. Aided Mol. Des., 28 (7): 699-710 (2014)HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures., and . J. Comput. Aided Mol. Des., 16 (4): 287-295 (2002)Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies., , , and . J. Chem. Inf. Model., 48 (4): 918-929 (2008)Inflation of correlation in the pursuit of drug-likeness., and . J. Comput. Aided Mol. Des., 27 (1): 1-13 (2013)The influence of hydrogen bonding on partition coefficients., , , , , , and . J. Comput. Aided Mol. Des., 31 (2): 163-181 (2017)Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces., , , , , , and . J. Chem. Inf. Model., 62 (17): 4083-4094 (2022)Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors., , , , , and . J. Chem. Inf. Model., 60 (2): 880-889 (2020)