Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules.
Sci Data
; 11(1): 742, 2024 Jul 07.
Article
em En
| MEDLINE
| ID: mdl-38972891
ABSTRACT
We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM) dataset that contains the structural and electronic information of 59,783 low-and high-energy conformers of 1,653 molecules with a total number of atoms ranging from 2 to 92 (mean 50.9), and containing up to 54 (mean 28.2) non-hydrogen atoms. To gain insights into the solvent effects as well as collective dispersion interactions for drug-like molecules, we have performed QM calculations supplemented with a treatment of many-body dispersion (MBD) interactions of structures and properties in the gas phase and implicit water. Thus, AQM contains over 40 global and local physicochemical properties (including ground-state and response properties) per conformer computed at the tightly converged PBE0+MBD level of theory for gas-phase molecules, whereas PBE0+MBD with the modified Poisson-Boltzmann (MPB) model of water was used for solvated molecules. By addressing both molecule-solvent and dispersion interactions, AQM dataset can serve as a challenging benchmark for state-of-the-art machine learning methods for property modeling and de novo generation of large (solvated) molecules with pharmaceutical and biological relevance.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Teoria Quântica
/
Solventes
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article