722 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. Systematic screening identifies ABCG2 as critical factor underlying synergy of kinase inhibitors with transcriptional CDK inhibitors
4. Experimental and Computational Analysis of Newly Identified Pathogenic Mutations in the Creatine Transporter SLC6A8
5. Privacy-preserving techniques for decentralized and secure machine learning in drug discovery
6. eTRANSAFE: data science to empower translational safety assessment
7. Toxicity prediction using target, interactome, and pathway profiles as descriptors
8. Using Jupyter Notebooks for re-training machine learning models
9. Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules
10. KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study
11. Acute effects of the imidacloprid metabolite desnitro-imidacloprid on human nACh receptors relevant for neuronal signaling
12. Bioactivity descriptors for in vivo toxicity prediction: now and the future
13. Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons
14. ProteoMutaMetrics: machine learning approaches for solute carrier family 6 mutation pathogenicity prediction.
15. The macrocycle inhibitor landscape of SLC‐transporter.
16. Conformational Oversampling as Data Augmentation for Molecules
17. Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway
18. Experimental and Computational Analysis of Newly Identified Pathogenic Mutations in the Creatine Transporter SLC6A8
19. Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging
20. Paralog-dependent isogenic cell assay cascade generates highly selective SLC16A3 inhibitors
21. Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets
22. Development of Non-GAT1-Selective Inhibitors: Challenges and Achievements
23. ATP modulates SLC7A5 (LAT1) synergistically with cholesterol
24. Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling
25. Interaction of ABC Transporters with Drugs
26. Predicting drug-induced liver injury: The importance of data curation
27. Kinetics for Drug Discovery: an industry-driven effort to target drug residence time
28. Linking organic anion transporting polypeptide 1B1 and 1B3 (OATP1B1 and OATP1B3) interaction profiles to hepatotoxicity - The hyperbilirubinemia use case
29. Virtual Screening of DrugBank Reveals Two Drugs as New BCRP Inhibitors
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. Rigorous sampling of docking poses unveils binding hypothesis for the halogenated ligands of L-type Amino acid Transporter 1 (LAT1)
34. Conformational Oversampling as Data Augmentation for Molecules
35. In Silico Approaches to Predict Drug-Transporter Interaction Profiles: Data Mining, Model Generation, and Link to Cholestasis
36. Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity
37. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
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. Medicinal chemistry in the era of big data
41. Prediction of drug–ABC-transporter interaction — Recent advances and future challenges
42. Structure activity relationship of selective GABA uptake inhibitors
43. POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells
44. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
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. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
48. Selectivity profiling of BCRP versus P-gp inhibition: from automated collection of polypharmacology data to multi-label learning
49. Towards an understanding of the psychostimulant action of amphetamine and cocaine
50. Prediction of hERG Channel Inhibition Using In Silico Techniques
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