277 results on '"Langer, Thierry"'
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2. Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
3. Process Development and Scale-Up of a Novel Atypical DAT Inhibitor (S)-CE-123
4. Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential
5. Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation
6. Design, synthesis, and lead optimization of piperazinyl-pyrimidine analogues as potent small molecules targeting the viral capping machinery of Chikungunya virus
7. A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CLpro inhibitor from an in-house database
8. Encoding Protein-Ligand Interactions: Binding Affinity Prediction with Multigraph-based Modeling and Graph Convolutional Network
9. Design, synthesis and preclinical evaluation of muscarine receptor antagonists via a scaffold-hopping approach
10. Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential
11. Pharmacokinetics of Novel Dopamine Transporter Inhibitor CE-123 and Modafinil with a Focus on Central Nervous System Distribution
12. Design, synthesis, and biological evaluation of orthosteric ligands for the muscarinic acetylcholine receptors
13. FAME.AL: Site-of-metabolism prediction with active learning
14. Chirality Matters: Fine-Tuning of Novel Monoamine Reuptake Inhibitors Selectivity through Manipulation of Stereochemistry
15. Non-Steroidal Anti-Inflammatory Drug Use in Endurance Sports: Balancing Performance and Health Implications - a Literature Review
16. High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment
17. Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches
18. Back in Person: Frontiers in Medicinal Chemistry 2023
19. Using Neural Network Potentials to efficiently calculate indirect free energy estimates
20. The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design
21. GABAA receptor-mediated seizure liabilities: a mixed-methods screening approach
22. Virtual flavonoids screening identifies potent compounds against enterovirus A71 and coxsackievirus A16
23. A new set of KNIME nodes implementing the QPhAR algorithm
24. Low-Affinity/High-Selectivity Dopamine Transport Inhibition Sufficient to Rescue Cognitive Functions in the Aging Rat
25. Synthesis, analysis of molecular and crystal structures, estimation of intermolecular interactions and biological properties of 1-benzyl-6-fluoro-3-[5-(4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-7-(piperidin-1-yl)quinolin-4-one
26. Biophysical Dissection of Isolated GPCRs: The Adenosine A2A Receptor under the Bistouries
27. The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study
28. Virtual Flavonoids Screening Identifies Potent Compounds Against Enterovirus A71 and Coxsackievirus A16
29. Base-mediated Homologative Rearrangement of Nitrogen-Oxygen Bonds of N-Methyl-N-Oxyamides
30. Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening
31. Novel alpha6 preferring GABA-A receptor ligands based on loreclezole
32. Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines
33. Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation
34. Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases
35. In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature
36. Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-optimization
37. Design, Synthesis, and Lead Optimisation of CHVB Series Analogues as Potent Small Molecule Inhibitors of Chikungunya Virus
38. Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening
39. A Novel and Selective Dopamine Transporter Inhibitor, (S)-MK-26, Promotes Hippocampal Synaptic Plasticity and Restores Effort-Related Motivational Dysfunctions
40. Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks
41. Synthesis, Biological Evaluation, and Docking Studies of Antagonistic Hydroxylated Arecaidine Esters Targeting mAChRs
42. High-Quality Conformer Generation with CDPKit/CONFORT: Algorithm and Performance Assessment
43. Molecular Mingling: Multimodal Predictions of Ligand Promiscuity in Pentameric Ligand-Gated Ion Channels
44. Tricyclic antipsychotics and antidepressants can inhibit α5‐containing GABA A receptors by two distinct mechanisms
45. Design, Synthesis, and Biological Evaluation of 4,4’-Difluorobenzhydrol Carbamates as Selective M1 Antagonists
46. Improving Small Molecule pKa Prediction Using Transfer Learning with Graph Neural Networks
47. Tricyclic antipsychotics and antidepressants can inhibit α5-containing GABAA receptors by two distinct mechanisms
48. Tricyclic antipsychotics and antidepressants can inhibit α5-containing GABAA receptors by two distinct mechanisms
49. Cognitive profiling and proteomic analysis of the modafinil analogue S-CE-123 in experienced aged rats
50. Greedy 3-Point Search (G3PS)—A Novel Algorithm for Pharmacophore Alignment
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