GEOM: Energy-annotated molecular conformations for property prediction and molecular generation.
Simon AxelrodRafael Gómez-BombarelliPublished in: CoRR (2020)
Keyphrases
- protein structure prediction
- low energy
- drug design
- dna computing
- three dimensional
- protein structure
- data sets
- prediction accuracy
- molecular structures
- molecular structure
- van der waals
- sequence analysis
- prediction algorithm
- drug discovery
- generation process
- protein sequences
- high throughput
- molecular dynamics
- protein protein
- protein function prediction
- gene expression
- energy consumption
- hiv protease
- data mining