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Target Profile Prediction and Practical Evaluation of a Biginelli-Type Dihydropyrimidine Compound Library.
- Published in:
- Pharmaceuticals (14248247), 2011, v. 4, n. 9, p. 1236, doi. 10.3390/ph4091236
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- Publication type:
- Article
Multidimensional De Novo Design Reveals 5-HT<sub>2B</sub> Receptor-Selective Ligands.
- Published in:
- Angewandte Chemie International Edition, 2015, v. 54, n. 5, p. 1551, doi. 10.1002/anie.201410201
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- Publication type:
- Article
Multi-Objective Molecular De Novo Design by Adaptive Fragment Prioritization.
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- Angewandte Chemie International Edition, 2014, v. 53, n. 16, p. 4244, doi. 10.1002/anie.201310864
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- Publication type:
- Article
Combining On-Chip Synthesis of a Focused Combinatorial Library with Computational Target Prediction Reveals Imidazopyridine GPCR Ligands.
- Published in:
- Angewandte Chemie International Edition, 2014, v. 53, n. 2, p. 582, doi. 10.1002/anie.201307786
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- Publication type:
- Article
Multidimensional De Novo Design Reveals 5-HT<sub>2B</sub> Receptor-Selective Ligands.
- Published in:
- Angewandte Chemie, 2015, v. 127, n. 5, p. 1571, doi. 10.1002/ange.201410201
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- Publication type:
- Article
Mehrdimensionales De-novo-Moleküldesign durch adaptive Fragmentauswahl.
- Published in:
- Angewandte Chemie, 2014, v. 126, n. 16, p. 4330, doi. 10.1002/ange.201310864
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- Publication type:
- Article
Kombination von On-Chip-Synthese einer fokussierten kombinatorischen Bibliothek mit computergestützter Vorhersage der biologischen Aktivität enthüllt Imidazopyridine als GPCR-Liganden.
- Published in:
- Angewandte Chemie, 2014, v. 126, n. 2, p. 593, doi. 10.1002/ange.201307786
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- Publication type:
- Article
Wirkstoffe nach Zahlen: reaktionsbasierter De-novo-Entwurf von potenten und selektiven Leitstrukturen für die Krebsforschung.
- Published in:
- Angewandte Chemie, 2013, v. 125, n. 17, p. 4774, doi. 10.1002/ange.201206897
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- Publication type:
- Article
Identifizierung eines immunsuppressiven Wirkstoffmoleküls durch strukturbasiertes virtuelles Screening nach Inhibitoren von Protein-Protein-Wechselwirkungen.
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- Angewandte Chemie, 2012, v. 124, n. 1, p. 264, doi. 10.1002/ange.201105901
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- Publication type:
- Article
Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery.
- Published in:
- Angewandte Chemie, 2011, v. 123, n. 49, p. 11837, doi. 10.1002/ange.201105156
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- Publication type:
- Article
Best of both worlds: An expansion of the state of the art pK<sub>a</sub> model with data from three industrial partners.
- Published in:
- Molecular Informatics, 2024, v. 43, n. 10, p. 1, doi. 10.1002/minf.202400088
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- Publication type:
- Article
Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces.
- Published in:
- Molecular Informatics, 2022, v. 41, n. 8, p. 1, doi. 10.1002/minf.202100321
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- Publication type:
- Article
Designing Multi-target Compound Libraries with Gaussian Process Models.
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- Molecular Informatics, 2016, v. 35, n. 5, p. 192, doi. 10.1002/minf.201501012
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- Publication type:
- Article
Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules.
- Published in:
- Molecular Informatics, 2013, v. 32, n. 2, p. 133, doi. 10.1002/minf.201200141
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- Publication type:
- Article
Go with the flow: de-orphaning focused combinatorial libraries.
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- 2014
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- Publication type:
- Abstract
Inside Cover: Exploring the Structural Space of the Galectin-1-Ligand Interaction (ChemBioChem 15/2017).
- Published in:
- ChemBioChem, 2017, v. 18, n. 15, p. 1461, doi. 10.1002/cbic.201700371
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- Publication type:
- Article
Exploring the Structural Space of the Galectin-1-Ligand Interaction.
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- ChemBioChem, 2017, v. 18, n. 15, p. 1477, doi. 10.1002/cbic.201700251
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- Publication type:
- Article
Machine Learning Estimates of Natural Product Conformational Energies.
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- PLoS Computational Biology, 2014, v. 10, n. 1, p. 1, doi. 10.1371/journal.pcbi.1003400
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- Publication type:
- Article
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 10, p. 753, doi. 10.1007/s10822-022-00478-x
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- Publication type:
- Article
Augmenting Chemical Space with DNA-encoded Library Technology and Machine Learning.
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- Chimia, 2021, v. 75, n. 1/2, p. 105, doi. 10.2533/chimia.2021.105
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- Article
Revealing the macromolecular targets of complex natural products.
- Published in:
- Nature Chemistry, 2014, v. 6, n. 12, p. 1072, doi. 10.1038/nchem.2095
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- Publication type:
- Article
Drugs by Numbers: Reaction-Driven De Novo Design of Potent and Selective Anticancer Leads.
- Published in:
- Angewandte Chemie International Edition, 2013, v. 52, n. 17, p. 4676, doi. 10.1002/anie.201206897
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- Publication type:
- Article
Immunosuppressive Small Molecule Discovered by Structure-Based Virtual Screening for Inhibitors of Protein-Protein Interactions.
- Published in:
- Angewandte Chemie International Edition, 2012, v. 51, n. 1, p. 258, doi. 10.1002/anie.201105901
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- Publication type:
- Article
Neighborhood-Preserving Visualization of Adaptive Structure-Activity Landscapes: Application to Drug Discovery.
- Published in:
- Angewandte Chemie International Edition, 2011, v. 50, n. 49, p. 11633, doi. 10.1002/anie.201105156
- By:
- Publication type:
- Article