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Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge.
Bergazin, Teresa Danielle; Tielker, Nicolas; Zhang, Yingying; Mao, Junjun; Gunner, M R; Francisco, Karol; Ballatore, Carlo; Kast, Stefan M; Mobley, David L.
Affiliation
  • 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.
  • Francisco K; Department of Physics, City College of New York, New York, 10031, USA.
  • Ballatore C; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, Ja Jolla, CA, 92093-0756, USA.
  • Kast SM; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, Ja Jolla, CA, 92093-0756, USA.
  • Mobley DL; Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 4a, 44227, Dortmund, Germany.
J Comput Aided Mol Des ; 35(7): 771-802, 2021 07.
Article in En | MEDLINE | ID: mdl-34169394
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Full text: 1 Database: MEDLINE Main subject: Sulfonamides / Computer Simulation / Software / Computational Biology Type of study: Prognostic_studies / Risk_factors_studies Limits: Humans Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2021 Type: Article Affiliation country: United States
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Full text: 1 Database: MEDLINE Main subject: Sulfonamides / Computer Simulation / Software / Computational Biology Type of study: Prognostic_studies / Risk_factors_studies Limits: Humans Language: En Journal: J Comput Aided Mol Des Journal subject: BIOLOGIA MOLECULAR / ENGENHARIA BIOMEDICA Year: 2021 Type: Article Affiliation country: United States