(Q28266363)

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Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide

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Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide (English)

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1 reference

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author name string

Matthew P Repasky

1

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Robert B Murphy

2

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Jay L Banks

3

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Jeremy R Greenwood

4

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Ivan Tubert-Brohman

5

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Sathesh Bhat

6

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Richard A Friesner

7

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language of work or name

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publication date

June 2012

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Journal of Computer - Aided Molecular Design

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26

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6

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787-99

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

1 reference

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1 reference

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Diverse, high-quality test set for the validation of protein-ligand docking performance.

1 reference

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Benchmarking sets for molecular docking

1 reference

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Role of the active-site solvent in the thermodynamics of factor Xa ligand binding

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Ligand Entropy in Gas-Phase, Upon Solvation and Protein Complexation. Fast Estimation with Quasi-Newton Hessian.

1 reference

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The Protein Data Bank

1 reference

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Virtual screening of molecular databases using a support vector machine.

1 reference

https://api.crossref.org/works/10.1007%2FS10822-012-9575-9

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Novel procedure for modeling ligand/receptor induced fit effects.

1 reference

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Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding

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High-energy water sites determine peptide binding affinity and specificity of PDZ domains

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Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor

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Contribution of explicit solvent effects to the binding affinity of small-molecule inhibitors in blood coagulation factor serine proteases

1 reference

https://api.crossref.org/works/10.1007%2FS10822-012-9575-9

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Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

1 reference

https://api.crossref.org/works/10.1007%2FS10822-012-9575-9

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Understanding kinase selectivity through energetic analysis of binding site waters

1 reference

https://pubmed.ncbi.nlm.nih.gov/22576241

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

New hypotheses about the structure-function of proprotein convertase subtilisin/kexin type 9: analysis of the epidermal growth factor-like repeat A docking site using WaterMap

1 reference

https://pubmed.ncbi.nlm.nih.gov/22576241

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Use of an induced fit receptor structure in virtual screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/22576241

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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