Joerg Kurt Wegner
Overview
Explore the profile of Joerg Kurt Wegner including associated specialties, affiliations and a list of published articles.
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Articles
3
Citations
11
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0
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Recent Articles
1.
Medrano Sandonas L, Van Rompaey D, Fallani A, Hilfiker M, Hahn D, Perez-Benito L, et al.
Sci Data
. 2024 Jul;
11(1):742.
PMID: 38972891
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...
2.
Van Rompaey D, Morrison D, Van den Bergh A, Kurt Wegner J
Mol Pharm
. 2023 Mar;
20(5):2436-2442.
PMID: 37000176
It is common practice in the early drug discovery process to conduct in vitro screening experiments using liver microsomes in order to obtain an initial assessment of test compound metabolic...
3.
Nugmanov R, Dyubankova N, Gedich A, Kurt Wegner J
J Chem Inf Model
. 2022 Jul;
62(14):3307-3315.
PMID: 35792579
This work introduces , a new algorithm for reaction atom-to-atom mapping (AAM) based on a transformer neural network adopted for the direct processing of molecular graphs as sets of atoms...