202 results on '"Ecker, Gerhard F."'
Search Results
2. Bioactivity descriptors for in vivo toxicity prediction: now and the future
3. Experimental and Computational Analysis of Newly Identified Pathogenic Mutations in the Creatine Transporter SLC6A8
4. Privacy-preserving techniques for decentralized and secure machine learning in drug discovery
5. Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging
6. Paralog-dependent isogenic cell assay cascade generates highly selective SLC16A3 inhibitors
7. Identifying Differences in the Performance of Machine Learning Models for Off-Targets Trained on Publicly Available and Proprietary Data Sets
8. eTRANSAFE: data science to empower translational safety assessment
9. Conformational Oversampling as Data Augmentation for Molecules
10. In Silico Approaches to Predict Drug-Transporter Interaction Profiles: Data Mining, Model Generation, and Link to Cholestasis
11. Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling
12. Systematic screening identifies ABCG2 as critical factor underlying synergy of kinase inhibitors with transcriptional CDK inhibitors
13. Toxicity prediction using target, interactome, and pathway profiles as descriptors
14. Linked Open Data: Ligand-Transporter Interaction Profiling and Beyond
15. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
16. POLθ processes ssDNA gaps and promotes replication fork progression in BRCA1-deficient cells
17. A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance
18. Recent Advances in Structural Modeling of ABC Transporters
19. Development of Non-GAT1-Selective Inhibitors: Challenges and Achievements
20. Using Jupyter Notebooks for re-training machine learning models
21. Structure-based peptide ligand design for improved epidermal growth factor receptor targeted gene delivery
22. KNIME workflow for retrieving causal drug and protein interactions, building networks, and performing topological enrichment analysis demonstrated by a DILI case study
23. Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules
24. Evaluation of the Success of High-Throughput Physiologically Based Pharmacokinetic (HT-PBPK) Modeling Predictions to Inform Early Drug Discovery
25. Experimental Data Guided Docking of Small Molecules into Homology Models of Neurotransmitter Transporters
26. Interaction of ABC Transporters with Drugs
27. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding
28. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding
29. CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding
30. Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs
31. Machine Learning Tools For off-Target Early Safety Assessment of Small Molecules In Drug Discovery (Single Task Neural Networks Vs Automated Machine Learning)
32. Acute effects of the imidacloprid metabolite desnitro-imidacloprid on human nACh receptors relevant for neuronal signaling
33. Molecular Determinants and Pharmacological Analysis for a Class of Competitive Non-transported Bicyclic Inhibitors of the Betaine/GABA Transporter BGT1
34. Development of Refined Homology Models: Adding the Missing Information to the Medically Relevant Neurotransmitter Transporters
35. Cancer Drug Resistance – Targets and Therapies
36. Effects of Hydroxylated Mephedrone Metabolites on Monoamine Transporter Activity in vitro
37. Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons
38. Towards an understanding of the psychostimulant action of amphetamine and cocaine
39. Prediction of hERG Channel Inhibition Using In Silico Techniques
40. ATP modulates SLC7A5 (LAT1) synergistically with cholesterol
41. 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
42. Identification of mitochondrial toxicants by combined in silico and in vitro studies – A structure-based view on the adverse outcome pathway
43. Studies of structural determinants of substrate binding in the Creatine Transporter (CreaT, SLC6A8) using molecular models
44. Pharmacological Characterization of a Betaine/GABA Transporter 1 (BGT1) Inhibitor Displaying an Unusual Biphasic Inhibition Profile and Anti-seizure Effects
45. In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways
46. COVER: conformational oversampling as data augmentation for molecules
47. A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs
48. Image Based Liver Toxicity Prediction
49. Vienna LiverTox Workspace—A Set of Machine Learning Models for Prediction of Interactions Profiles of Small Molecules With Transporters Relevant for Regulatory Agencies
50. Propafenone analogue with additional H‐bond acceptor group shows increased inhibitory activity on P‐glycoprotein
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