Asset Detail:
Curated DFT HOMO-LUMO Dataset
Asset Detail:
Curated DFT HOMO-LUMO Dataset
Overview
| ASSET LINK: | https://modac.cancer.gov/assetDetails?dme_data_id=NCI-DME-MS01-63856025 |
| PROGRAM NAME: | Accelerating Therapeutics for Opportunities in Medicine (ATOM) |
| STUDY NAME: | QMugs HOMO-LUMO Gap Prediction |
| ASSET NAME: | Curated DFT HOMO-LUMO Dataset |
| ASSET PATH: | /NCI_DOE_Archive/ATOM/QMugs/Curated_DFT_Dataset |
Asset Attributes
| ATTRIBUTE | VALUE |
|---|---|
| ASSET NAME | Curated DFT HOMO-LUMO Dataset |
| ASSET DESCRIPTION | This training set contains 346,780 compounds and their corresponding HOMO-LUMO gaps calculated by density functional level of theory (DFT). Chemicals with duplicate CHEMBL IDs, Inchi keys, or standardized smiles have been removed for ease of use with AMPL. |
| ASSET IDENTIFIER | Curated_DFT_Dataset |
| ASSET TYPE | Dataset |
| DOI | https://doi.org/10.1038/s41597-022-01390-7 |
| PLATFORM VERSION | None |
| POC NAME | Thangavelu, Chloe |
| POC EMAIL | cthangav@uci.edu |
| IS REFERENCE DATASET | No |
| COLLECTION SIZE | 137.3 MB |
Asset Files
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| FILE/COLLECTION | FILE SIZE | ACTIONS |
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