596 results on '"Keserű, György M."'
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2. Covalent fragment approaches targeting non-cysteine residues
3. Covalent fragment mapping of KRasG12C revealed novel chemotypes with in vivo potency
4. Covalent inhibitors of bacterial peptidoglycan biosynthesis enzyme MurA with chloroacetamide warhead
5. Favipiravir for the treatment of COVID-19 in elderly patients—what do we know after 2 years of COVID-19?
6. Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries?
7. Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential.
8. Semisynthetic teicoplanin derivatives with dual antimicrobial activity against SARS-CoV-2 and multiresistant bacteria
9. Discovery of selective fragment-sized immunoproteasome inhibitors
10. Controlling the selectivity of aminergic GPCR ligands from the extracellular vestibule
11. Novel potent (dihydro)benzofuranyl piperazines as human histamine receptor ligands – Functional characterization and modeling studies on H3 and H4 receptors
12. Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors
13. Site-Selective Antibody Conjugation with Dibromopyrazines.
14. Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRasG12C.
15. An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases
16. Covalent fragment libraries in drug discovery
17. Novel-Type GABAB PAMs: Structure–Activity Relationship in Light of the Protein Structure
18. Boronic acid inhibitors of penicillin-binding protein 1b: serine and lysine labelling agents
19. WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors
20. Discovery of dihydropyrazino-benzimidazole derivatives as metabotropic glutamate receptor-2 (mGluR2) positive allosteric modulators (PAMs)
21. Small molecule inhibitors of RAS proteins with oncogenic mutations
22. Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling
23. Exploring protein hotspots by optimized fragment pharmacophores
24. PharmacoSTORM nanoscale pharmacology reveals cariprazine binding on Islands of Calleja granule cells
25. The impact of binding site waters on the activity/selectivity trade-off of Janus kinase 2 (JAK2) inhibitors
26. Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRasG12C
27. Free Energy Calculations in Covalent Drug Design
28. Binding Mode Prediction and Virtual Screening Applications by Covalent Docking
29. The future of covalent inhibition
30. GproteinDb in 2024: new G protein-GPCR couplings, AlphaFold2-multimer models and interface interactions
31. A road map for prioritizing warheads for cysteine targeting covalent inhibitors
32. Discovery of isatin and 1H-indazol-3-ol derivatives as d-amino acid oxidase (DAAO) inhibitors
33. The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study
34. Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones
35. Discovery of 4-amino-3-arylsulfoquinolines, a novel non-acetylenic chemotype of metabotropic glutamate 5 (mGlu5) receptor negative allosteric modulators
36. Binding thermodynamics discriminates fragments from druglike compounds: a thermodynamic description of fragment-based drug discovery
37. On-DNA Synthesis of Multisubstituted Indoles.
38. Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitors
39. SH2db, an information system for the SH2 domain
40. Ensemble docking-based virtual screening yields novel spirocyclic JAK1 inhibitors
41. Analysis of tractable allosteric sites in G protein-coupled receptors
42. GPCRdb in 2023:state-specific structure models using AlphaFold2 and new ligand resources
43. GproteinDb in 2024: new G protein-GPCR couplings, AlphaFold2-multimer models and interface interactions.
44. Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones.
45. Activation-Free Sulfonyl Fluoride Probes for Fragment Screening
46. Cell-based and virtual fragment screening for adrenergic α2C receptor agonists
47. ADMET Prediction Based on Protein Structures
48. Is there a link between selectivity and binding thermodynamics profiles?
49. Next-Generation Heterocyclic Electrophiles as Small-Molecule Covalent MurA Inhibitors
50. Safe and Efficient Continuous-Flow Synthesis and Batchwise Hydrolysis of Ethyl 5-Acetyl-1H-pyrazole-3-carboxylate: A Key Synthon of Darolutamide
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