1. Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces. Issue 8 (23rd February 2022) Authors: Broccatelli, Fabio; Trager, Richard; Reutlinger, Michael; Karypis, George; Li, Mufei Journal: Molecular informatics Issue: Volume 41:Issue 8(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Chemically Advanced Template Search (CATS) for Scaffold‐Hopping and Prospective Target Prediction for 'Orphan' Molecules. Issue 2 (7th February 2013) Authors: Reutlinger, Michael; Koch, Christian P.; Reker, Daniel; Todoroff, Nickolay; Schneider, Petra; Rodrigues, Tiago; Schneider, Gisbert Journal: Molecular informatics Issue: Volume 32:Issue 2(2013:Feb.) Page Start: 133 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. ChemInform Abstract: Adaptive Peptide Design. Issue 12 (25th March 2014) Authors: Schneider, Gisbert; Lin, Yen‐Chu; Koch, Christian P.; Pillong, Max; Perna, Anna M.; Reutlinger, Michael; Hiss, Jan A. Journal: ChemInform Issue: Volume 45:Issue 12(2014) Page Start: no Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Combinatorial chemistry by ant colony optimization. (March 2014) Authors: Hiss, Jan A; Reutlinger, Michael; Koch, Christian P; Perna, Anna M; Schneider, Petra; Rodrigues, Tiago; Haller, Sarah; Folkers, Gerd; Weber, Lutz; Baleeiro, Renato B; Walden, Peter; Wrede, Paul; Schneider, Gisbert Journal: Future medicinal chemistry Issue: Volume 6:Number 3(2014) Page Start: 267 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Combining On‐Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands1. Issue 2 (26th November 2013) Authors: Reutlinger, Michael; Rodrigues, Tiago; Schneider, Petra; Schneider, Gisbert Journal: Angewandte Chemie international edition Issue: Volume 53:Issue 2(2014) Page Start: 582 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Designing Multi‐target Compound Libraries with Gaussian Process Models. Issue 5 (2nd March 2016) Authors: Bieler, Michael; Reutlinger, Michael; Rodrigues, Tiago; Schneider, Petra; Kriegl, Jan M.; Schneider, Gisbert Journal: Molecular informatics Issue: Volume 35:Issue 5(2016) Page Start: 192 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Drugs by Numbers: Reaction‐Driven De Novo Design of Potent and Selective Anticancer Leads1. Issue 17 (20th November 2012) Authors: Spänkuch, Birgit; Keppner, Sarah; Lange, Lisa; Rodrigues, Tiago; Zettl, Heiko; Koch, Christian P.; Reutlinger, Michael; Hartenfeller, Markus; Schneider, Petra; Schneider, Gisbert Journal: Angewandte Chemie international edition Issue: Volume 52:Issue 17(2013) Page Start: 4676 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Exploring the Structural Space of the Galectin‐1–Ligand Interaction. (22nd June 2017) Authors: Bertleff‐Zieschang, Nadja; Bechold, Julian; Grimm, Clemens; Reutlinger, Michael; Schneider, Petra; Schneider, Gisbert; Seibel, Jürgen Journal: Chembiochem Issue: Volume 18:Number 15(2017) Page Start: 1477 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Inside Cover: Exploring the Structural Space of the Galectin‐1–Ligand Interaction (ChemBioChem 15/2017). (19th July 2017) Authors: Bertleff‐Zieschang, Nadja; Bechold, Julian; Grimm, Clemens; Reutlinger, Michael; Schneider, Petra; Schneider, Gisbert; Seibel, Jürgen Journal: Chembiochem Issue: Volume 18:Number 15(2017) Page Start: 1461 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Kombination von On‐Chip‐Synthese einer fokussierten kombinatorischen Bibliothek mit computergestützter Vorhersage der biologischen Aktivität enthüllt Imidazopyridine als GPCR‐Liganden1. (26th November 2013) Authors: Reutlinger, Michael; Rodrigues, Tiago; Schneider, Petra; Schneider, Gisbert Journal: Angewandte Chemie Issue: Volume 126:Number 2(2014) Page Start: 593 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗