1,661 results on '"Schneider, Gisbert"'
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2. Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
3. Structure-based drug design with geometric deep learning
4. Designing molecules with autoencoder networks
5. Geometric Deep Learning on Molecular Representations
6. QMugs: Quantum Mechanical Properties of Drug-like Molecules
7. Identifying opportunities for late-stage C-H alkylation with high-throughput experimentation and in silico reaction screening
8. Leveraging molecular structure and bioactivity with chemical language models for de novo drug design
9. Discovery of a small molecule ligand of FRS2 that inhibits invasion and tumor growth
10. Drug discovery with explainable artificial intelligence
11. Structure-based drug design with geometric deep learning
12. High-mass MALDI-MS unravels ligand-mediated G protein–coupling selectivity to GPCRs
13. Simple User-Friendly Reaction Format
14. Machine Learning and Computational Chemistry for the Endocannabinoid System
15. QMugs, quantum mechanical properties of drug-like molecules
16. Identification of novel off targets of baricitinib and tofacitinib by machine learning with a focus on thrombosis and viral infection
17. Geometric deep learning-guided Suzuki reaction conditions assessment for applications in medicinal chemistry.
18. Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning
19. De Novo Molecular Design with Chemical Language Models
20. Structural insights into the interaction of botulinum neurotoxin a with its neuronal receptor SV2C
21. 11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
22. Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
23. Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
24. Simple User-Friendly Reaction Format
25. Molecular Scaffold Hopping via Holistic Molecular Representation
26. Rethinking drug design in the artificial intelligence era
27. Generative molecular design in low data regimes
28. AI reflections in 2019
29. Neural multi-task learning in drug design.
30. Baricitinib and tofacitinib off‐target profile, with a focus on Alzheimer's disease.
31. Deep interactome learning for de novo drug design
32. Baricitinib and tofacitinib off-target profile, with a focus on Alzheimer’s disease
33. Combined Proteomic and In Silico Target Identification Reveal a Role for 5-Lipoxygenase in Developmental Signaling Pathways
34. Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis
35. Caspase-Mediated Degradation of Human 5-Lipoxygenase in B Lymphocytic Cells
36. Compression of molecular fingerprints with autoencoder networks
37. Graph transformer neural network for chemical reactivity prediction
38. QMugs 1.1: quantum mechanical properties of organic compounds commonly encountered in reactivity datasets
39. Allosteric targeting resolves limitations of earlier LFA-1 directed modalities
40. Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
41. A novel FRET peptide assay reveals efficient Helicobacter pylori HtrA inhibition through zinc and copper binding
42. In Silico Target Prediction for Small Molecules
43. Mind and machine in drug design
44. Peptide Design by Artificial Neural Networks and Computer-Based Evolutionary Search
45. Automating drug discovery
46. Machine Learning for Fast, Quantum Mechanics-Based Approximation of Drug Lipophilicity
47. Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies
48. In silico design and optimization of selective membranolytic anticancer peptides
49. De novo design of anticancer peptides by ensemble artificial neural networks
50. Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity
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