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Stephane Rodde
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2020 – today
- 2024
- [j6]Aaron D. Danilack, Callum J. Dickson, Cihan Soylu, Mike Fortunato, Stephane Rodde, Hagen Munkler
, Viktor Hornak, José S. Duca:
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design. J. Comput. Aided Mol. Des. 38(1): 21 (2024) - 2021
- [j5]Anikó Udvarhelyi
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules. J. Comput. Aided Mol. Des. 35(4): 399-415 (2021)
2010 – 2019
- 2019
- [j4]Yipin Lu
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines. J. Chem. Inf. Model. 59(11): 4706-4719 (2019) - 2018
- [j3]Philipp Pracht
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. J. Comput. Aided Mol. Des. 32(10): 1139-1149 (2018) - 2017
- [j2]Peter Gedeck
Developing Collaborative QSAR Models Without Sharing Structures. J. Chem. Inf. Model. 57(8): 1847-1858 (2017) - 2015
- [j1]Peter Gedeck
Benefit of Retraining pKa Models Studied Using Internally Measured Data. J. Chem. Inf. Model. 55(7): 1449-1459 (2015)
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last updated on 2024-10-07 21:17 CEST by the dblp team
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