PocketDock: Automated Molecular Docking Pipeline
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Zenodo
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| Natura: | Recurso digital |
| Pubblicazione: |
Zenodo
2026
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| _version_ | 1866902040202969088 |
|---|---|
| author | ÖZSARI, Gökhan |
| author_facet | ÖZSARI, Gökhan |
| contents | A web-based platform for protein pocket prediction (P2Rank), ligand docking (AutoDock Vina), ADMET profiling (RDKit), ensemble-receptor generation (NMA / OpenMM MD), pose refinement (OpenMM), and approximate MM-GBSA rescoring. |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_20316456 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | PocketDock: Automated Molecular Docking Pipeline ÖZSARI, Gökhan molecular-docking autodock-vina p2rank drug-discovery virtual-screening ensemble-docking admet mm-gbsa openmm rdkit cheminformatics binding-pocket-prediction interaction-analysis batch-docking A web-based platform for protein pocket prediction (P2Rank), ligand docking (AutoDock Vina), ADMET profiling (RDKit), ensemble-receptor generation (NMA / OpenMM MD), pose refinement (OpenMM), and approximate MM-GBSA rescoring. |
| title | PocketDock: Automated Molecular Docking Pipeline |
| topic | molecular-docking autodock-vina p2rank drug-discovery virtual-screening ensemble-docking admet mm-gbsa openmm rdkit cheminformatics binding-pocket-prediction interaction-analysis batch-docking |
| url | https://doi.org/10.5281/zenodo.20316456 |