Rong2020 - Grover-Freesolv: Experimental and calculated hydration free energy of small molecules in water

ABSTRACT:

This model has been trained using the GROVER embedding and the the FreeSolv dataset from MoleculeNet. The Model is based on experimental and calculated hydration free energy of small molecules in water and Hydration free energies are relevant to understand the binding interaction between a molecule (in solution) into its binding site.

Model Type: Molecular properties prediction ML model.
Model Relevance: Predicts Calculated Hydration Free energy.
Model Encoded by: Amna Ali (Ersilia)
Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam

Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos157v

SUBMITTER: Zainab Ashimiyu-Abdusalam 

PROVIDER: MODEL2406050001 | biostudies-other |

SECONDARY ACCESSION(S): 10.48550/arXiv.2007.02835

REPOSITORIES: biostudies-other