SPICE 2.0.1

Description

Description from Zenodo:

"SPICE (Small-Molecule/Protein Interaction Chemical Energies) 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 described in this publication:

Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, and Thomas E. Markland. "SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials." https://doi.org/10.48550/arXiv.2209.10702 (2022).

Version 2 is a major update that roughly doubles the total amount of data. Additions since version 1 include:

Over 13,000 new PubChem molecules (50 conformations each)
Over 194,000 conformations for dimers consisting of an amino acid and a ligand
1000 water clusters
1397 PubChem molecules solvated with a shell of water molecules
Two new elements (boron and silicon)
2.0.1 is a minor update. It removes a small number of conformations in which bonds broke during conformation generation, leading to molecules that did not match the SMILES strings."

See Zenodo for more details

Subject(s)

Machine Learning

Molecular Dynamics Simulation

Quantum Theory