Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B

Journal of Medicinal Chemistry

Volumn 45, Issue 11, 2002, Pages 2213-2221

  Doman, Thompson N ^a   McGovern, Susan L ^b   Witherbee, Bryan J ^a   Kasten, Thomas P ^a   Kurumbail, Ravi ^a   Stallings, William C ^a   Connolly, Daniel T ^a   Shoichet, Brian K ^b  

^a PFIZER INC   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PROTEIN TYROSINE PHOSPHATASE INHIBITOR;

ARTICLE; DRUG INHIBITION; DRUG STRUCTURE; NON INSULIN DEPENDENT DIABETES MELLITUS; X RAY CRYSTALLOGRAPHY;

BENZENE DERIVATIVES; CRYSTALLOGRAPHY, X-RAY; DATABASES, FACTUAL; ENZYME INHIBITORS; HETEROCYCLIC COMPOUNDS; LIGANDS; MODELS, MOLECULAR; PROTEIN BINDING; PROTEIN-TYROSINE-PHOSPHATASE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0037161605     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm010548w     Document Type: Article

References (47)

1. Identification of a calcium channel modulator using a high throughput yeast twohybrid screen
2. A high-throughput fluorescence screen to monitor the specific binding of antagonists to RNA targets
3. A homogeneous 384-well high throughput screen for novel tumor necrosis factor receptor: Ligand interactions using time-resolved energy transfer
4. Ultrahigh throughput screen of two-million-member combinatorial compound collection in a miniaturized, 1536-well assay format
5. Dissecting cellular processes using small molecules: Identification of colchicine-like, taxol-like and other small molecules that perturb mitosis
6. Efficient computational algorithms for docking and for generating and matching a library of functional epitopes II. Computer vision-based techniques for the generation and utilization of functional epitopes
7. Automated docking and the search for HIV protease inhibitors
8. Computational methods for biomolecular docking
9. Molecular docking towards drug discovery
10. Development and validation of a genetic algorithm for flexible docking
11. Confirmation of primary active substances from high throughput screening of chemical and biological populations: A statistical approach and practical considerations
12. High-capacity screening of arylalkylamine N-acetyltransferase inhibitors using a high-performance liquid chromatography system
13. Structure-based molecular design
14. Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4
15. Screening a peptidyl database for potential ligands to proteins with side-chain flexibility
16. Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins
17. Efficacy and selectivity in flexible database docking
18. Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations
19. Detailed analysis of scoring functions for virtual screening
20. Statistical potentials and scoring functions applied to protein-ligand binding
21. Increased insulin sensitivity and obesity resistance in mice lacking the protein tyrosine phosphatase-1B gene
22. Protein tyrosine phosphatases (PTPs) as drug targets: Inhibitors of PTP-1B for the treatment of diabetes
23. Protein-tyrosine phosphatases: Structure, mechanism, and inhibitor discovery
24. Potent and highly selective inhibitors of the protein tyrosine phosphatase 1B
25. New azolidinediones as inhibitors of protein tyrosine phosphatase 1B with antihyperglycemic properties
26. Structure-based discovery of small molecule inhibitors targeted to protein tyrosine phosphatase 1B
27. PTP1B inhibition and antihyperglycemic activity in the ob/ob mouse model of novel 11-arylbenzo[b]naphtho[2,3-d]furans and 11-arylbenzo[b]naphtho[2,3-d]thiophenes
28. Identification of a second aryl phosphate-binding site in protein- tyrosine phosphatase 1B: A paradigm for inhibitor design
29. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
30. Algorithm5: A technique for fuzzy similarity clustering of chemical inventories
31. Ligands for the tyrosine kinase p561ck SH2 domain: Discovery of potent dipeptide derivatives with monocharged, nonhydrolyzable phosphate replacements
32. Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1b and augment insulin action
33. Characterization and kinetic analysis of the intracellular domain of human protein tyrosine phosphatase beta (HPTP beta) using synthetic phosphopeptides
34. A geometric approach to macromolecule-ligand interactions
35. Structure-based discovery of inhibitors of thymidylate synthase
36. Matching chemistry and shape in molecular docking
37. Molecular docking using shape descriptors
38. Calculation of electrostatic potentials in an enzyme active site
39. Automated docking with grid-based energy evaluation
40. Ligand solvation in molecular docking
41. The MIDAS display system
42. Roles of aspartic acid-181 and serine-222 in intermediate formation and hydrolysis of the mammalian protein-tyrosine-phosphatase PTP1
43. Flexible ligand docking using conformational ensembles
44. Efficient identification of inhibitors targeting the closed active site conformation of the HPRT from Trypanosoma cruzi
45. Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation
46. Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
47. Hydration phenomena, classical electrostatics and the boundary element method