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• W2528391144 abstract "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." @default.
• W2528391144 created "2016-10-14" @default.
• W2528391144 creator A5028465987 @default.
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• W2528391144 date "2016-09-01" @default.
• W2528391144 modified "2023-10-16" @default.
• W2528391144 title "Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets" @default.
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• W2528391144 doi "https://doi.org/10.1007/s10822-016-9983-3" @default.
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• W2528391144 hasPublicationYear "2016" @default.
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