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2020 – today
- 2024
[i1]Inass Soukarieh, Gerhard Hessler, Hervé Minoux, Marcel Mohr, K. Friedemann Schmidt, Jan Wenzel, Pierre Barbillon, Hugo Gangloff, Pierre Gloaguen:
HyperSBINN: A Hypernetwork-Enhanced Systems Biology-Informed Neural Network for Efficient Drug Cardiosafety Assessment. CoRR abs/2408.14266 (2024)- 2021
- [j8]Nicolas Tielker, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt
, Stefan Güssregen, Stefan M. Kast:
Quantum-mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges? J. Comput. Aided Mol. Des. 35(4): 453-472 (2021)
2010 – 2019
- 2019
- [j7]Jan Wenzel, Hans Matter, K. Friedemann Schmidt:
Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets. J. Chem. Inf. Model. 59(3): 1253-1268 (2019) - 2016
- [j6]Nicolas Tielker, Daniel Tomazic, Jochen Heil, Thomas Kloss, Sebastian Ehrhart, Stefan Güssregen, K. Friedemann Schmidt, Stefan M. Kast:
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane-water log D. J. Comput. Aided Mol. Des. 30(11): 1035-1044 (2016) - 2012
- [j5]Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller, K. Friedemann Schmidt, Timothy Clark:
3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions. J. Chem. Inf. Model. 52(9): 2441-2453 (2012) - 2011
- [j4]K. Friedemann Schmidt, Andreas Evers, Alexander Amberg, Gerhard Hessler, Catherine Robles, Karl-Heinz Baringhaus:
Phototoxicity - from molecular descriptors to classification models. J. Cheminformatics 3(S-1): 10 (2011) - 2010
- [j3]Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt:
Prediction of tautomer ratios by embedded-cluster integral equation theory. J. Comput. Aided Mol. Des. 24(4): 343-353 (2010) - [j2]Stefan M. Kast, Jochen Heil, Stefan Güssregen, K. Friedemann Schmidt:
Erratum to: Prediction of tautomer ratios by embedded-cluster integral equation theory. J. Comput. Aided Mol. Des. 24(4): 355 (2010)
2000 – 2009
- 2000
- [j1]Robert Jäger, K. Friedemann Schmidt, Bernd Schilling, Jürgen Brickmann:
Localization and quantification of hydrophobicity: The molecular free energy density (MolFESD) concept and its application to sweetness recognition. J. Comput. Aided Mol. Des. 14(7): 631-646 (2000)
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