Stephane Rodde

According to our database, Stephane Rodde authored at least 5 papers between 2015 and 2021.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2021

ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.

Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken

J. Comput. Aided Mol. Des., 2021

2019

Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines.

Yipin Lu, Shankara Anand, William A. Shirley, Peter Gedeck, Brian P. Kelley, Suzanne Skolnik, Stephane Rodde, Mai Nguyen, Mika K. Lindvall, Weiping Jia

J. Chem. Inf. Model., 2019

2018

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge.

Philipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, Stephane Rodde, Stefan Grimme

J. Comput. Aided Mol. Des., 2018

2017

Developing Collaborative QSAR Models Without Sharing Structures.

Peter Gedeck, Suzanne Skolnik, Stephane Rodde

J. Chem. Inf. Model., August, 2017

2015

Benefit of Retraining p<i>K</i>_a Models Studied Using Internally Measured Data.

Peter Gedeck, Yipin Lu, Suzanne Skolnik, Stephane Rodde, Gavin Dollinger, Weiping Jia, Giuliano Berellini, Riccardo Vianello, Bernard Faller, Franco Lombardo

J. Chem. Inf. Model., 2015