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1. Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization

2. Introducing recurrent event analyses to assess species interactions based on camera‐trap data: A comparison with time‐to‐first‐event approaches

3. MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design

4. Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations

5. On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data

6. MAVEN: compound mechanism of action analysis and visualisation using transcriptomics and compound structure data in R/Shiny

7. Merging bioactivity predictions from cell morphology and chemical fingerprint models using similarity to training data

8. Using chemical and biological data to predict drug toxicity

9. Benchmarking causal reasoning algorithms for gene expression-based compound mechanism of action analysis

10. Mechanism of action deconvolution of the small-molecule pathological tau aggregation inhibitor Anle138b

11. Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

12. Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks.

13. A protocol for a multicenter randomized and personalized controlled trial using rTMS in patients with disorders of consciousness

14. Antimicrobial and in silico studies of the triterpenoids of Dichapetalum albidum

15. Optimizing home-based long-term intensive care for neurological patients with neurorehabilitation outreach teams – protocol of a multicenter, parallel-group randomized controlled trial (OptiNIV-Study)

16. Integrating cell morphology with gene expression and chemical structure to aid mitochondrial toxicity detection

17. Stability of mental motor-imagery classification in EEG depends on the choice of classifier model and experiment design, but not on signal preprocessing

18. A comparative analysis of pediatric mental health-related emergency department utilization in Montréal, Canada, before and during the COVID-19 pandemic

19. A systems genomics approach to uncover patient-specific pathogenic pathways and proteins in ulcerative colitis

20. Protein intake and outcome of critically ill patients: analysis of a large international database using piece-wise exponential additive mixed models

21. In silico prediction and biological assessment of novel angiogenesis modulators from traditional Chinese medicine

22. Spontaneous eye blinking as a diagnostic marker in prolonged disorders of consciousness

23. Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty

24. Transcriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells

25. Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study

26. Influence of Electric Wing Tip Propulsion on the Sizing of the Vertical Stabilizer and Rudder in Preliminary Aircraft Design

27. Structure‐based identification of dual ligands at the A2AR and PDE10A with anti‐proliferative effects in lung cancer cell‐lines

28. Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure

29. Deriving time-concordant event cascades from gene expression data: A case study for Drug-Induced Liver Injury (DILI).

30. German hospital capacities for prolonged mechanical ventilator weaning in neurorehabilitation – results of a representative survey

31. QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction

33. Prediction and identification of synergistic compound combinations against pancreatic cancer cells

34. KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images

35. Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

36. Combination of Ginsenosides Rb2 and Rg3 Promotes Angiogenic Phenotype of Human Endothelial Cells via PI3K/Akt and MAPK/ERK Pathways

37. Modelling geospatial distributions of the triatomine vectors of Trypanosoma cruzi in Latin America.

38. Identification of Intrinsic Drug Resistance and Its Biomarkers in High-Throughput Pharmacogenomic and CRISPR Screens

39. Transcriptomics predicts compound synergy in drug and natural product treated glioblastoma cells.

40. Transcranial Pulsed-Current Stimulation versus Transcranial Direct Current Stimulation in Patients with Disorders of Consciousness: A Pilot, Sham-Controlled Cross-Over Double-Blind Study

41. Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs

42. RECAPDOC - a questionnaire for the documentation of rehabilitation care utilization in individuals with disorders of consciousness in long-term care in Germany: development and pretesting

43. A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria

44. Maximizing gain in high-throughput screening using conformal prediction

45. Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases

46. Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson’s disease: a comparison of 33 human and animal studies

47. Identification of Novel Class of Triazolo-Thiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity

48. Neighbours of cancer-related proteins have key influence on pathogenesis and could increase the drug target space for anticancer therapies

49. Characterizing ABC-Transporter Substrate-Likeness Using a Clean-Slate Genetic Background

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