753 results on '"Ecker, Gerhard F."'
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2. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding
3. Experimental and Computational Analysis of Newly Identified Pathogenic Mutations in the Creatine Transporter SLC6A8
4. Systematic screening identifies ABCG2 as critical factor underlying synergy of kinase inhibitors with transcriptional CDK inhibitors
5. Privacy-preserving techniques for decentralized and secure machine learning in drug discovery
6. Toxicity prediction using target, interactome, and pathway profiles as descriptors
7. eTRANSAFE: data science to empower translational safety assessment
8. Computational Strategies for Assessing Adverse Outcome Pathways: Hepatic Steatosis as a Case Study.
9. Using Jupyter Notebooks for re-training machine learning models
10. Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules
11. KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study
12. Acute effects of the imidacloprid metabolite desnitro-imidacloprid on human nACh receptors relevant for neuronal signaling
13. Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons
14. Conformational Oversampling as Data Augmentation for Molecules
15. Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway
16. Bioactivity descriptors for in vivo toxicity prediction: now and the future
17. ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction.
18. The macrocycle inhibitor landscape of SLC‐transporter.
19. Experimental and Computational Analysis of Newly Identified Pathogenic Mutations in the Creatine Transporter SLC6A8
20. Development of Non-GAT1-Selective Inhibitors: Challenges and Achievements
21. Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging
22. Paralog-dependent isogenic cell assay cascade generates highly selective SLC16A3 inhibitors
23. Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets
24. Interaction of ABC Transporters with Drugs
25. Predicting drug-induced liver injury: The importance of data curation
26. Kinetics for Drug Discovery: an industry-driven effort to target drug residence time
27. Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case
28. Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors
29. ATP modulates SLC7A5 (LAT1) synergistically with cholesterol
30. Exploring the molecular determinants for subtype-selectivity of 2-amino-1,4,5,6-tetrahydropyrimidine-5-carboxylic acid analogs as betaine/GABA transporter 1 (BGT1) substrate-inhibitors
31. Studies of structural determinants of substrate binding in the Creatine Transporter (CreaT, SLC6A8) using molecular models
32. COVER: conformational oversampling as data augmentation for molecules
33. Conformational Oversampling as Data Augmentation for Molecules
34. In Silico Approaches to Predict Drug-Transporter Interaction Profiles: Data Mining, Model Generation, and Link to Cholestasis
35. Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity
36. Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling
37. eTRANSAFE:data science to empower translational safety assessment
38. Development of Refined Homology Models: Adding the Missing Information to the Medically Relevant Neurotransmitter Transporters
39. Linked Open Data: Ligand-Transporter Interaction Profiling and Beyond
40. Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)
41. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
42. Medicinal chemistry in the era of big data
43. Prediction of drug–ABC-transporter interaction — Recent advances and future challenges
44. Structure activity relationship of selective GABA uptake inhibitors
45. Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP
46. Empowering pharmacoinformatics by linked life science data
47. Towards an understanding of the psychostimulant action of amphetamine and cocaine
48. Prediction of hERG Channel Inhibition Using In Silico Techniques
49. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
50. POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells
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