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D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

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第一作者： Conor D,Parks

第一单位： Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA.

作者： Conor D,Parks ^[1] ; Zied,Gaieb ^[1] ; Michael,Chiu ^[1] ; Huanwang,Yang ^[2] ; Chenghua,Shao ^[2] ; W Patrick,Walters ^[3] ; Johanna M,Jansen ^[4] ; Georgia,McGaughey ^[5] ; Richard A,Lewis ^[6] ; Scott D,Bembenek ^[7] ; Michael K,Ameriks ^[8] ; Tara,Mirzadegan ^[8] ; Stephen K,Burley ^[2] ; Rommie E,Amaro ^[9] ; Michael K,Gilson ^[10]

作者单位： Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. ^[1] RCSB Protein Data Bank, Institute for Quantitative Biomedicine, Rutgers, The State University of New Jersey, New Brunswick, NJ, 08903, USA.;San Diego Supercomputer Center, University of California, San Diego, La Jolla, CA, 92093, USA. ^[2] Relay Therapeutics, Cambridge, MA, 20139, USA. ^[3] Novartis Institutes for BioMedical Research, Emeryville, CA, 94608, USA. ^[4] Vertex Pharmaceuticals Inc, 50 Northern Ave, Boston, MA, 02210, USA. ^[5] Novartis Institutes for BioMedical Research, Novartis Pharma AG, 4002, Basel, Switzerland. ^[6] Denovicon Therapeutics, San Diego, CA, 92130, USA. ^[7] Janssen Research & Development, San Diego, CA, 92121, USA. ^[8] Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. drugdesigndata@gmail.com.;Department of Chemistry and Biochemistry, UC San Diego, La Jolla, CA, 92093-0340, USA. drugdesigndata@gmail.com. ^[9] Drug Design Data Resource, University of California, San Diego, La Jolla, CA, 92093, USA. mgilson@ucsd.edu.;Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego, 9500 Gilman Drive, MC0751, La Jolla, CA, 92093, USA. mgilson@ucsd.edu. ^[10]

关键词 Blinded prediction challenge D3R Docking Free-energy Ligand ranking Scoring