208 results on '"M. Keserü"'
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2. SH2db, an information system for the SH2 domain.
3. The G protein database, GproteinDb.
4. Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors.
5. GPCRdb in 2021: integrating GPCR sequence, structure and function.
6. WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors.
7. Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling.
8. Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery.
9. Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations.
10. Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
11. The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study.
12. Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials.
13. 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.
14. Comparative Evaluation of Covalent Docking Tools.
15. Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments.
16. Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening.
17. Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor.
18. A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands.
19. The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs.
20. Multiple ligand docking by Glide: implications for virtual second-site screening.
21. Thermodynamics of Fragment Binding.
22. Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor.
23. Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach.
24. Enthalpic Efficiency of Ligand Binding.
25. Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes.
26. Activation Mechanism of the Human Histamine H4 Receptor - An Explicit Membrane Molecular Dynamics Simulation Study.
27. Effective virtual screening protocol for CYP2C9 ligands using a screening site constructed from flurbiprofen and S-warfarin pockets.
28. Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1).
29. Ensemble Docking into Flexible Active Sites. Critical Evaluation of FlexE against JNK-3 and beta-Secretase.
30. METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening.
31. Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3.
32. A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism.
33. High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach.
34. Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases
35. Comparison of ab initio and density functional methods for vibrational analysis of TeCl4.
36. Bilaterale 4MRGN-Pseudomonas-aeruginosa-assoziierte choroidale Abszesse bei Mukoviszidose
37. Expanding the medicinal chemistry synthetic toolbox
38. Nachhaltigkeit in der Ektropiumchirurgie
39. Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands.
40. Postoperative Nachsorge und Möglichkeiten der Narbenbehandlung in der Lidchirurgie
41. Behandlung einer schweren Keratitis mit Crosslinking bei lamellärer Ichthyose
42. Die Behandlung periokulärer Basalzellkarzinome mit Vismodegib
43. [Bilateral 4MRGN Pseudomonas aeruginosa-associated choroidal abscesses in cystic fibrosis : Bilateral enucleation of the eyes as a last resort in a life-threatening situation]
44. When fragments link:a bibliometric perspective on the development of fragment-based drug discovery
45. [Postoperative care and options for scar treatment in eyelid surgery]
46. Scanning laser polarimetry and spectral domain optical coherence tomography for the detection of retinal changes in Parkinson's disease
47. Detection of retinal changes in idiopathic Parkinson's disease using high-resolution optical coherence tomography and heidelberg retina tomography
48. Das Syndrom der anophthalmischen Höhle oder das 'post enucleation socket syndrome' – neue und bewährte chirurgische Konzepte
49. Die laterale Kanthopexie – eine wenig aufwendige, wertvolle Ergänzung der Unterlidblepharoplastik
50. Structure-based Virtual Screening Approaches in Kinase-directed Drug Discovery
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