Evaluation of log P, pK a , and log D predictions from the SAMPL7 blind challenge.

Autor: Bergazin TD; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, CA, 92697, USA., Tielker N; Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 4a, 44227, Dortmund, Germany., Zhang Y; Department of Physics, The Graduate Center, City University of New York, New York, 10016, USA., Mao J; Department of Physics, City College of New York, New York, 10031, USA., Gunner MR; Department of Physics, The Graduate Center, City University of New York, New York, 10016, USA.; Department of Physics, City College of New York, New York, 10031, USA., Francisco K; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, Ja Jolla, CA, 92093-0756, USA., Ballatore C; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, Ja Jolla, CA, 92093-0756, USA., Kast SM; Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 4a, 44227, Dortmund, Germany., Mobley DL; Department of Pharmaceutical Sciences, University of California, Irvine, Irvine, CA, 92697, USA. dmobley@uci.edu.; Department of Chemistry, University of California, Irvine, Irvine, CA, 92697, USA. dmobley@uci.edu.

Publikováno v: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2021 Jul; Vol. 35 (7), pp. 771-802. Date of Electronic Publication: 2021 Jun 24.

Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.

Autor: Işık M; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA. mehtap.isik@choderalab.org.; Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, NY, 10065, USA. mehtap.isik@choderalab.org., Bergazin TD; Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA., Fox T; Computational Chemistry, Medicinal Chemistry, Boehringer Ingelheim Pharma GmbH & Co KG, 88397, Biberach, Germany., Rizzi A; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA.; Tri-Institutional Training Program in Computational Biology and Medicine, New York, NY, 10065, USA., Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA., Mobley DL; Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA.; Department of Chemistry, University of California, Irvine, CA, 92697, USA.

Publikováno v: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2020 Apr; Vol. 34 (4), pp. 335-370. Date of Electronic Publication: 2020 Feb 27.