A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening

Journal of Medicinal Chemistry

Volumn 45, Issue 8, 2002, Pages 1712-1722

  McGovern, Susan L ^a   Caselli, Emilia ^a,c   Grigorieff, Nikolaus ^b   Shoichet, Brian K ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b BRANDEIS UNIVERSITY   (United States)

^c UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ALBUMIN; BETA LACTAMASE INHIBITOR; DIHYDROFOLATE REDUCTASE INHIBITOR; DYE; FULLERENE; GUANIDINE; GYRASE INHIBITOR; INSULIN RECEPTOR; INTEGRASE INHIBITOR; KINESIN; NITRIC OXIDE SYNTHASE INHIBITOR; PHOSPHATIDYLINOSITOL 3 KINASE; PRION PROTEIN; PROTEIN FARNESYLTRANSFERASE INHIBITOR; PROTEIN TYROSINE KINASE INHIBITOR; PROTEINASE INHIBITOR; QUERCETIN; THYMIDYLATE SYNTHASE INHIBITOR; TRIOSEPHOSPHATE ISOMERASE; UREA; VIRUS RNA;

ARTICLE; COMPETITIVE INHIBITION; DATA BASE; DOSE TIME EFFECT RELATION; DRUG DESIGN; DRUG ELIMINATION; DRUG INDUSTRY; DRUG STRUCTURE; MOLECULAR MODEL; MOLECULAR RECOGNITION; STRUCTURE ACTIVITY RELATION; VIRTUAL REALITY;

DIALYSIS; DRUG DESIGN; ENZYME INHIBITORS; LIGHT; MICROSCOPY, ELECTRON; MODELS, MOLECULAR; OSMOLAR CONCENTRATION; PARTICLE SIZE; SCATTERING, RADIATION; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0037061628     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm010533y     Document Type: Article

References (38)

1. The application of high-throughput screening to novel lead discovery
2. High-throughput screening for drug discovery
3. Structure-based strategies for drug design and discovery
4. Virtual screening - An overview
5. Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A2
6. X-ray structure of a novel matrix metalloproteinase inhibitor complexed to stromelysin
7. Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease
8. Structure-based discovery of inhibitors of thymidylate synthase
9. Synthesis and biological evaluations of 3-substituted indolin-2-ones: A novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases
10. Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening
11. Simple selection criteria for drug-like chemical matter
12. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
13. Recognizing molecules with drug-like properties
14. Structure-based inhibitor design by using protein models for the development of antiparasitic agents
15. Specificity in structure-based drug design: Identification of a novel, selective inhibitor of Pneumocystis carinii dihydrofolate reductase
16. Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR
17. Inhibitors of kinesin activity from structure-based computer screening
18. Properties of small molecules affecting insulin receptor function
19. Successful virtual screening of a chemical database for farnesyltransferase inhibitor leads
20. Screening Congo Red and its analogues for their ability to prevent the formation of PrP-res in scrapie-infected cells
21. Structure-based inhibitor screening: A family of sulfonated dye inhibitors for malaria parasite triosephosphate isomerase
22. Inhibition of nitric oxide synthase isoforms by tris-malonyl-C(60)-fullerene adducts
23. The inhibition of phosphatidylinositol 3-kinase by quercetin and analogues
24. Specificity and mechanism of action of some commonly used protein kinase inhibitors
25. Inhibitors of human immunodeficiency virus integrase
26. Structure-based enhancement of boronic acid-based inhibitors of AmpC beta-lactamase
27. Reactive compounds and in vitro false positives in HTS
28. Crystal structures of substrate and inhibitor complexes with AmpC β-lactamase: Possible implications for substrate-assisted catalysis
29. Ligand binding to proteins: The binding landscape model
30. Supramolecular ligands: Monomer structure and protein ligation capability
31. Self-assembling supramolecular nanostructures from a C60 derivative: Nanorods and vesicles
32. Self-assembly of Congo Red - A theoretical and experimental approach to identify its supramolecular organization in water and salt solutions
33. Supramolecular structure of precipitated nanosize β-carotene particles
34. The complexed structure and antimicrobial activity of a non-beta-lactam inhibitor of AmpC beta-lactamase
35. Flexible ligand docking using conformational ensembles
36. Docking molecules by families to increase the diversity of hits in database screens: Computational strategy and experimental evaluation
37. Functional analyses of AmpC beta-lactamase through differential stability