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Journal of Chemical Information and Modeling
|
July 21, 2017
Developing Collaborative QSAR Models Without Sharing Structures
Peter Gedeck, Suzanne Skolnik, Stephane Rodde
Journal of Computer-Aided Molecular Design
|
August 18, 2020
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken
Journal of Medicinal Chemistry
|
May 15, 2024
Nonclassical Zwitterions as a Design Principle to Reduce Lipophilicity without Impacting Permeability
Henrik Möbitz, Birger Dittrich, Stephane Rodde, et al.
Journal of Computer-Aided Molecular Design
|
August 25, 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, et al.
European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences
|
July 27, 2010
What is modulating solubility in simulated intestinal fluids?
Giorgio Ottaviani, Daniel J Gosling, Celine Patissier, et al.
Journal of Medicinal Chemistry
|
August 18, 2021
Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides
Shuzhe Wang, Gerhard König, Hans-Jörg Roth, et al.
RSC Advances
|
April 15, 2022
Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability
Stephanie M Linker, Christian Schellhaas, Benjamin Ries, et al.
Journal of Computer-Aided Molecular Design
|
May 1, 2024
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design
Aaron D Danilack, Callum J Dickson, Cihan Soylu, et al.
Journal of Chemical Information and Modeling
|
June 9, 2015
Benefit of Retraining pKa Models Studied Using Internally Measured Data
Peter Gedeck, Yipin Lu, Suzanne Skolnik, et al.
Journal of Chemical Information and Modeling
|
October 25, 2019
Prediction of p<i>K</i><sub>a</sub> Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
Yipin Lu, Shankara Anand, William Shirley, et al.
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of 2
Search research articles
Search
Showing results (1-10 of 14) with videos related to
Sort By:
Page
of 2
Journal of Chemical Information and Modeling
|
July 21, 2017
Developing Collaborative QSAR Models Without Sharing Structures
Peter Gedeck, Suzanne Skolnik, Stephane Rodde
Journal of Computer-Aided Molecular Design
|
August 18, 2020
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
Anikó Udvarhelyi, Stephane Rodde, Rainer Wilcken
Journal of Medicinal Chemistry
|
May 15, 2024
Nonclassical Zwitterions as a Design Principle to Reduce Lipophilicity without Impacting Permeability
Henrik Möbitz, Birger Dittrich, Stephane Rodde, et al.
Journal of Computer-Aided Molecular Design
|
August 25, 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, et al.
European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences
|
July 27, 2010
What is modulating solubility in simulated intestinal fluids?
Giorgio Ottaviani, Daniel J Gosling, Celine Patissier, et al.
Journal of Medicinal Chemistry
|
August 18, 2021
Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides
Shuzhe Wang, Gerhard König, Hans-Jörg Roth, et al.
RSC Advances
|
April 15, 2022
Polar/apolar interfaces modulate the conformational behavior of cyclic peptides with impact on their passive membrane permeability
Stephanie M Linker, Christian Schellhaas, Benjamin Ries, et al.
Journal of Computer-Aided Molecular Design
|
May 1, 2024
Reactivities of acrylamide warheads toward cysteine targets: a QM/ML approach to covalent inhibitor design
Aaron D Danilack, Callum J Dickson, Cihan Soylu, et al.
Journal of Chemical Information and Modeling
|
June 9, 2015
Benefit of Retraining pKa Models Studied Using Internally Measured Data
Peter Gedeck, Yipin Lu, Suzanne Skolnik, et al.
Journal of Chemical Information and Modeling
|
October 25, 2019
Prediction of p<i>K</i><sub>a</sub> Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
Yipin Lu, Shankara Anand, William Shirley, et al.
Page
of 2