SPICE (Small-Molecule/Protein Interaction Chemical Energies)
Introduced by Eastman et al. in SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
SPICE is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. It is designed to achieve the following goals:
- Cover a wide range of chemical space
- Cover a wide range of conformations
- Include forces as well as energies
- Include a variety of other information
- Use an accurate level of theory
- Be a dynamic, growing dataset
- Be freely available under a non-restrictive licence
Papers
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