Stephane Rodde

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 6

Top Topics

Quantum Computation

Prediction Error

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

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) (2024)
Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules. J. Comput. Aided Mol. Des. 35 (4) (2021)
Yipin Lu, Shankara Anand, William A. Shirley, Peter Gedeck, Brian P. Kelley, Suzanne Skolnik, Stephane Rodde, Mai Nguyen, Mika K. Lindvall, Weiping Jia
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines. J. Chem. Inf. Model. 59 (11) (2019)
Philipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme
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) (2018)
Peter Gedeck, Suzanne Skolnik, Stephane Rodde
Developing Collaborative QSAR Models Without Sharing Structures. J. Chem. Inf. Model. 57 (8) (2017)
Peter Gedeck, Yipin Lu, Suzanne Skolnik, Stephane Rodde, Gavin Dollinger, Weiping Jia, Giuliano Berellini, Riccardo Vianello, Bernard Faller, Franco Lombardo
Models Studied Using Internally Measured Data. J. Chem. Inf. Model. 55 (7) (2015)