A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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1 Online-Ressource.
- Language
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Englisch
- Bibliographic citation
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A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions ; volume:10 ; number:1 ; day:12 ; month:9 ; year:2023 ; pages:1-14 ; date:12.2023
Scientific data ; 10, Heft 1 (12.9.2023), 1-14, 12.2023
- Creator
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Spronk, Steven A.
Glick, Zachary L.
Metcalf, Derek P.
Sherrill, C. David
Cheney, Daniel L.
- Contributor
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SpringerLink (Online service)
- DOI
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10.1038/s41597-023-02443-1
- URN
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urn:nbn:de:101:1-2024020512024005563797
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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15.08.2025, 7:28 AM CEST
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Associated
- Spronk, Steven A.
- Glick, Zachary L.
- Metcalf, Derek P.
- Sherrill, C. David
- Cheney, Daniel L.
- SpringerLink (Online service)
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Protein-ligand interactions
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Functional dynamics of protein-ligand interactions
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications
Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein‐Ligand Binding Interfaces in Solution **
Chemical features and machine learning assisted predictions of protein-ligand short hydrogen bonds
DrugscoreMapsvisualizing similarities in protein-ligand interactions
A chemogenomics view on protein-ligand spaces
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications
The influence of protonation in protein-ligand docking
Mathematical modelling of multi-site protein-ligand interactions
The influence of protonation in protein-ligand docking
Protein-ligand interactions
MISATO: machine learning dataset of protein–ligand complexes for structure-based drug discovery
Functional dynamics of protein-ligand interactions
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications
Ligand 1 H NMR Chemical Shifts as Accurate Reporters for Protein‐Ligand Binding Interfaces in Solution **
Chemical features and machine learning assisted predictions of protein-ligand short hydrogen bonds
DrugscoreMapsvisualizing similarities in protein-ligand interactions
A chemogenomics view on protein-ligand spaces
PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications
The influence of protonation in protein-ligand docking
Mathematical modelling of multi-site protein-ligand interactions