About this document

QMugs, Quantum Mechanical Properties of Drug-Like Molecules (2022) by jonathan.omerlin is a document available to read on EtoBox.

The QMugs dataset provides quantum mechanical properties for over 665,000 drug-like molecules, addressing the lack of comprehensive data in drug discovery. It includes optimized geometries and thermodynamic data from the GFN2-xTB method, as well as DFT-level properties, facilitating machine learning applications in predicting molecular behavior. This open-access resource aims to enhance the understanding of molecular structure and biological activity relationships, promoting advancements in quantum-based ma

Author

jonathan.omerlin

Language

EN