26 results on '"Reutlinger, Michael"'
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2. A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
3. Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces.
4. Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning.
5. Exploring the Structural Space of the Galectin-1-Ligand Interaction.
6. Designing Multi-target Compound Libraries with Gaussian Process Models.
7. Multidimensional De Novo Design Reveals 5-HT2B Receptor-Selective Ligands.
8. Multidimensional De Novo Design Reveals 5-HT2B Receptor-Selective Ligands.
9. Revealing the macromolecular targets of complex natural products.
10. Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization.
11. Mehrdimensionales De-novo-Moleküldesign durch adaptive Fragmentauswahl.
12. Combinatorial chemistry by ant colony optimization.
13. Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands.
14. Kombination von On-Chip-Synthese einer fokussierten kombinatorischen Bibliothek mit computergestützter Vorhersage der biologischen Aktivität enthüllt Imidazopyridine als GPCR-Liganden.
15. Machine Learning Estimates of Natural Product Conformational Energies.
16. Drugs by Numbers: Reaction-Driven De Novo Design of Potent and Selective Anticancer Leads.
17. Wirkstoffe nach Zahlen: reaktionsbasierter De-novo-Entwurf von potenten und selektiven Leitstrukturen für die Krebsforschung.
18. Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.
19. Immunosuppressive Small Molecule Discovered by Structure-Based Virtual Screening for Inhibitors of Protein-Protein Interactions.
20. Identifizierung eines immunsuppressiven Wirkstoffmoleküls durch strukturbasiertes virtuelles Screening nach Inhibitoren von Protein-Protein-Wechselwirkungen.
21. Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery.
22. Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery.
23. Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library.
24. Inside Cover: Exploring the Structural Space of the Galectin-1-Ligand Interaction (ChemBioChem 15/2017).
25. Go with the flow: de-orphaning focused combinatorial libraries.
26. ChemInform Abstract: Adaptive Peptide Design.
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