Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.-临床诊疗知识库

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The D3R Grand Challenge 2015 was focused on two protein targets: Heat Shock Protein 90 (HSP90) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4). We used a protocol involving a preliminary analysis of the available data in PDB and PubChem BioAssay, and then a docking/scoring step using more computationally demanding parameters that were required to provide more reliable predictions. We could evidence that different docking software and scoring functions can behave differently on individual ligand datasets, and that the flexibility of specific binding site residues is a crucial element to provide good predictions.

作者：Edithe, Selwa；Virginie Y, Martiny；Bogdan I, Iorga

来源：Journal of computer-aided molecular design 2016 年 30卷 9期

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Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.

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作者：

Edithe, Selwa；Virginie Y, Martiny；Bogdan I, Iorga

来源：

Journal of computer-aided molecular design 2016 年 30卷 9期

标签：

Autodock D3R Grand Challenge 2015 Docking Glide Gold HSP90 Heat Shock Protein 90 MAP4K4 Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 Scoring function

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