QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets
Name
CDC_manuscript_final.pdf
Description
Accepted version
Size
1.67 MB
Format
Adobe PDF
Checksum (MD5)
aa684f622679c999238155eb3f8b408f
Author(s)
Neeser, Rebecca M
Isert, Clemens
Stuyver, Thijs
Schneider, Gisbert
Coley, Connor W
Date Issued
August 2023
Journal
Chemical Data Collections
Publisher
Elsevier BV
Citation
Neeser, Rebecca M, Isert, Clemens, Stuyver, Thijs, Schneider, Gisbert and Coley, Connor W. 2023. "QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets." Chemical Data Collections, 46.
Version
Author's final manuscript
Abstract
Here, the Quantum Mechanical Properties of Drug-like Molecules (QMugs) dataset is expanded to facilitate its use as training data for surrogate machine learning models to predict quantum mechanical properties for tasks related to chemical reactivity. Small molecules from reaction databases as well as charged and boron-containing compounds from ChEMBL were added. Each of these compounds was passed through a pipeline of MMFF94s/UFF conformer generation, followed by GFN2-xTB optimization and finally a density functional theory single-point calculation at the ωB97X-D/def2-SVP level of theory. In total, 71,632 new molecules were evaluated in this manner. Steric (SASA) and dispersion (P int) descriptors were computed at the semiempirical GFN2-xTB level of theory for the lowest energy conformer of all species in the enlarged QMugs dataset. The expanded dataset aims to facilitate the construction of surrogate models of much broader scope than the original QMugs dataset which was limited to biologically active compounds.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Massachusetts Institute of Technology. Department of Electrical Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
10.1016/j.cdc.2023.101040
