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Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA.
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Computational protein-ligand docking and virtual drug screening with the AutoDock suite.
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Advances in Docking.
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A review of protein-small molecule docking methods.
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Nonlinear scoring functions for similarity-based ligand docking and binding affinity prediction.
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TCR-pMHC Binding Specificity Prediction From Structure Using Graph Neural Networks.
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Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study.
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Addressing docking pose selection with structure-based deep learning: Recent advances, challenges and opportunities.
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Whole proteome mapping of compound-protein interactions.
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Recent Deep Learning Applications to Structure-Based Drug Design.
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Deciphering the Mechanistic Basis for Perfluoroalkyl-Protein Interactions.
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本文引用的文献

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Forging the Basis for Developing Protein-Ligand Interaction Scoring Functions.
Acc Chem Res. 2017 Feb 21;50(2):302-309. doi: 10.1021/acs.accounts.6b00491. Epub 2017 Feb 9.
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Pharmacological Chaperones: Design and Development of New Therapeutic Strategies for the Treatment of Conformational Diseases.
ACS Chem Biol. 2016 Jun 17;11(6):1471-89. doi: 10.1021/acschembio.6b00195. Epub 2016 Apr 28.
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Applications of Discrete Molecular Dynamics in biology and medicine.
Curr Opin Struct Biol. 2016 Apr;37:9-13. doi: 10.1016/j.sbi.2015.11.001. Epub 2015 Nov 28.
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Dynamic Docking of Conformationally Constrained Macrocycles: Methods and Applications.
ACS Chem Biol. 2016 Jan 15;11(1):10-24. doi: 10.1021/acschembio.5b00663. Epub 2015 Dec 4.
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Molecular docking and structure-based drug design strategies.
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DOCK 6: Impact of new features and current docking performance.
J Comput Chem. 2015 Jun 5;36(15):1132-56. doi: 10.1002/jcc.23905.
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PDB-wide collection of binding data: current status of the PDBbind database.
Bioinformatics. 2015 Feb 1;31(3):405-12. doi: 10.1093/bioinformatics/btu626. Epub 2014 Oct 9.
9
Incorporating backbone flexibility in MedusaDock improves ligand-binding pose prediction in the CSAR2011 docking benchmark.
J Chem Inf Model. 2013 Aug 26;53(8):1871-9. doi: 10.1021/ci300478y. Epub 2012 Dec 24.
10
Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets.
Biophys J. 2012 Jan 4;102(1):144-51. doi: 10.1016/j.bpj.2011.11.4008. Epub 2012 Jan 3.

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