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1: Smith_ORNL_AutoDock_VINA_simulations

Dataset 1 - Smith_ORNL_AutoDock_VINA_simulations

Owner: aionics

Created:

Description

This dataset provides the simulated VINA scores for binding to the isolated SARS-CoV-2 spike protein (“isolated_s_protein_vina”) and the spike protein:ACE2 interface (“interface_docking_vina”). Each molecule is referenced by a common name that was approximately parsed from the source data; compounds with the same approximate name are differentiated by numeric suffixes. For the source of this data, please see: Smith, Micholas; Smith, Jeremy C. (2020): Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11871402.v4

Tables

ID	table	Description	Actions
1	Smith_ORNL_AutoDock_VINA_simulations 2021-10-14T22:17:36Z	This dataset provides the simulated VINA scores for binding to the isolated SARS-CoV-2 spike protein (“isolated_s_protein_vina”) and the spike protein:ACE2 interface (“interface_docking_vina”). Each molecule is referenced by a common name that was approximately parsed from the source data; compounds with the same approximate name are differentiated by numeric suffixes. For the source of this data, please see: Smith, Micholas; Smith, Jeremy C. (2020): Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11871402.v4

Models

ID	models	Description	Status	Actions
2	interface_docking_vina_estimator 2020-04-10T16:06:55Z	Ridge regression for estimating interface docking VINA results.	FINISHED
1	isolated_s_protein_vina_estimator 2020-04-09T02:10:08Z	Featurized ridge regression for predicting isolated spike protein VINA values.	FINISHED

Designs

ID	designs	Description	Status	Actions
2	in_vitro_vina_screening_interface 2020-04-10T20:42:31Z	Screening of over 300,000 in-vitro molecules based on predicted interface docking VINA results. The candidate set here is the "in-vitro" set from the ZINC database: https://zinc15.docking.org/substances/subsets/in-vitro/	SCREENING_COMPLETE
1	in_vitro_vina_screening_isolated_spike 2020-04-09T02:25:41Z	Screening over 300,000 in-vitro molecules for best (lowest) predicted VINA results for the isolated spike protein. The candidate set here is the "in-vitro" set from the ZINC database: https://zinc15.docking.org/substances/subsets/in-vitro/	SCREENING_COMPLETE