373 results on '"Barril, Xavier"'
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2. Targeting dihydroceramide desaturase 1 (Des1): Syntheses of ceramide analogues with a rigid scaffold, inhibitory assays, and AlphaFold2-assisted structural insights reveal cyclopropenone PR280 as a potent inhibitor
3. The Role of Water Networks in Phosphodiesterase Inhibitor Dissociation and Kinetic Selectivity.
4. Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibition
5. Fragment-to-lead tailored in silico design
6. Syntheses of differentially fluorinated triazole-based 1-deoxysphingosine analogues en route to SphK inhibitors.
7. Use of the Novel Site-Directed Enzyme Enhancement Therapy (SEE-Tx) Drug Discovery Platform to Identify Pharmacological Chaperones for Glutaric Acidemia Type 1.
8. Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge
9. Targeting dihydroceramide desaturase 1 (Des1): Syntheses of ceramide analogues with a rigid scaffold, inhibitory assays, and AlphaFold2-assisted structural insights reveal cyclopropenone PR280 as a potent inhibitor
10. Discovery of allosteric regulators with clinical potential to stabilize alpha-L-iduronidase in mucopolysaccharidosis type I.
11. Validation of a highly sensitive HaloTag-based assay to evaluate the potency of a novel class of allosteric β-Galactosidase correctors
12. Predicting how drug molecules bind to their protein targets
13. Multi-Responsive Eight-State Bis(acridinium-Zn(II) porphyrin) Receptor
14. Inherent conformational flexibility of F1-ATPase α-subunit
15. Lenalidomide Stabilizes Protein–Protein Complexes by Turning Labile Intermolecular H-Bonds into Robust Interactions
16. Adobe PDF - MCT-07-0149--Suppl_Data.pdf from Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues
17. Data from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
18. Supplementary Materials, Figure Legends 1-6, Tables 1-5 from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
19. Supplementary Figure 2 from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
20. Supplementary Figures 1A-B from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
21. Supplementary Figure 5A-B from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
22. Supplementary Figure 4A-B from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
23. Supplementary Figure 1C from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
24. Supplementary Figure 5C-D from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
25. Supplementary Figure 3C-D from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
26. Supplementary Figure 3A-B from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
27. Supplementary Figure 4C-D from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
28. Supplementary Figure 6 from NVP-AUY922: A Novel Heat Shock Protein 90 Inhibitor Active against Xenograft Tumor Growth, Angiogenesis, and Metastasis
29. A structurally targeted allosteric regulator of GCase restores enzyme activity, reduces microgliosis, and improves fine locomotor skills in the CBE model of neuronopathic Gaucher disease
30. Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR
31. Dynamic undocking and the quasi-bound state as tools for drug discovery
32. On the transferability of fractional contributions to the hydration free energy of amino acids
33. Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
34. Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery
35. Docking-undocking combination applied to the D3R Grand Challenge 2015
36. Lenalidomide stabilizes protein-protein complexes by turning labile intermolecular H-bonds into robust interactions
37. On the Use of SCRF Methods in Drug Design Studies
38. Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors
39. Development of an Automatic Pipeline for Participation in the CELPP Challenge
40. Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FOF1-ATP Synthase
41. Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix)
42. Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FO F₁-ATP Synthase
43. Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space
44. On the transferability of fractional contributions to the hydration free energy of amino acids
45. Molecular simulation methods in drug discovery: a prospective outlook
46. New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection properties
47. A hydrophobic similarity analysis of solvation effects on nucleic acid bases
48. Discovery of an allosteric ligand binding site in SMYD3 lysine methyltransferase
49. Improvements in docking scoring functions: the physics-based perspective
50. Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
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