Integrating biophysics with HTS-driven drug discovery projects

Drug Discovery Today

Volumn 21, Issue 3, 2016, Pages 491-498

  Folmer, Rutger H A ^a  

^a ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

PROTEIN; REAGENT; DYES, REAGENTS, INDICATORS, MARKERS AND BUFFERS;

BIOPHYSICS; COST; DRUG INDUSTRY; DRUG SCREENING; FLUORESCENCE RESONANCE ENERGY TRANSFER; HIGH THROUGHPUT SCREENING; ISOTHERMAL TITRATION CALORIMETRY; MASS SPECTROMETRY; NUCLEAR MAGNETIC RESONANCE; ORGANIZATION; REPRODUCIBILITY; REVIEW; SURFACE PLASMON RESONANCE; BIOASSAY; COST CONTROL; DRUG DEVELOPMENT; ECONOMICS;

BIOLOGICAL ASSAY; BIOPHYSICAL PHENOMENA; COST SAVINGS; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING ASSAYS; INDICATORS AND REAGENTS;

EID: 84961918312     PISSN: 13596446     EISSN: 18785832     Source Type: Journal    
DOI: 10.1016/j.drudis.2016.01.011     Document Type: Review

References (32)

1. S.B. Shuker, and et al. Discovering high-affinity ligands for proteins: SAR by NMR Science 274 1996 1531 1534
2. S. Howard, and C. Abell Fragment-Based Drug Discovery 2015 Royal Society of Chemistry
3. M. Pellecchia, and et al. Perspectives on NMR in drug discovery: a technique comes of age Nat. Rev. Drug Discov. 7 2008 738 745
4. P.J. Hajduk, and D.J. Burns Integration of NMR and high-throughput screening Comb. Chem. High Throughput Screen. 5 2002 613 621
5. W. Jahnke, and H. Widmer Protein NMR in biomedical research Cell. Mol. Life Sci. 61 2004 580 599
6. C.C. Genick, and et al. Applications of biophysics in high-throughput screening hit validation J. Biomol. Screen. 19 2014 707 714
7. N. Goudreau, and et al. Monitoring binding of HIV-1 capsid assembly inhibitors using 19F ligand- and 15N protein-based NMR and X-ray crystallography: early hit validation of a benzodiazepine series ChemMedChem 8 2013 405 414
8. H. Lee, and et al. Identification of novel drug scaffolds for inhibition of SARS-CoV 3-chymotrypsin-like protease using virtual and high-throughput screenings Bioorg. Med. Chem. 22 2014 167 177
9. C. Sun, and et al. NMR in pharmacokinetic and pharmacodynamic profiling ChemBioChem 6 2005 1592 1600
10. J.R. Huth, and et al. ALARM NMR: a rapid and robust experimental method to detect reactive false positives in biochemical screens J. Am. Chem. Soc. 127 2005 217 224
11. S.R. LaPlante, and et al. Monitoring drug self-aggregation and potential for promiscuity in off-target in vitro pharmacology screens by a practical NMR strategy J. Med. Chem. 56 2013 7073 7083
12. Y. Fang, and et al. Resonant waveguide grating biosensor for living cell sensing Biophys. J. 91 2006 1925 1940
13. D.J. Bornhop, and et al. Free-solution, label-free molecular interactions studied by back-scattering interferometry Science 317 2007 1732 1736
14. C.J. Wienken, and et al. Protein-binding assays in biological liquids using microscale thermophoresis Nat. Commun. 1 2010 100
15. A. Simeonov Recent developments in the use of differential scanning fluorometry in protein and small molecule discovery and characterization Expert Opin. Drug Discov. 8 2013 1071 1082
16. G.A. Holdgate, and et al. Affinity-based, biophysical methods to detect and analyze ligand binding to recombinant proteins: matching high information content with high throughput J. Struct. Biol. 172 2010 142 157
17. A. Ciulli Biophysical screening for the discovery of small-molecule ligands M. Williams, T. Daviter, Protein-Ligand Interactions: Methods and Applications 2013 Springer. 357 388
18. H. Wätzig, and et al. Data quality in drug discovery: the role of analytical performance in ligand binding assays J. Comput. Aided Mol. Des. 29 2015 847 865
19. G.A. Holdgate, and et al. Biophysical methods in drug discovery from small molecule to pharmaceutical M.A. Williams, T. Daviter, Protein Ligands Interactions 2013 Humana Press 327 355
20. J. Renaud, and M. Delsuc Biophysical techniques for ligand screening and drug design Curr. Opin. Pharmacol. 9 2009 622 628
21. C. Bergsdorf, and J. Ottl Affinity-based screening techniques: their impact and benefit to increase the number of high quality leads Expert Opin. Drug Discov. 5 2010 1095 1107
22. J.L. Dahlin, and M.A. Walters The essential roles of chemistry in high-throughput screening triage Future Med. Chem. 6 2014 1265 1290
23. J. Evenäs, and et al. HTS followed by NMR based counterscreening. Discovery and optimization of pyrimidones as reversible and competitive inhibitors of xanthine oxidase Bioorg. Med. Chem. Lett. 24 2014 1315 1321
24. M. Pacholec, and et al. SRT1720, SRT2183, SRT1460, and resveratrol are not direct activators of SIRT1 J. Biol. Chem. 285 2010 8340 8351
25. D.I. Freedberg, and P. Selenko Live cell NMR Annu. Rev. Biophys. 43 2014 171 192
26. D. Martinez Molina, and et al. Monitoring drug target engagement in cells and tissues using the cellular thermal shift assay Science 341 2013 84 87
27. F.N.B. Edfeldt, and et al. Fragment screening to predict druggability (ligandability) and lead discovery success Drug Discov. Today 16 2011 284 287
28. G. Dahl, and T. Åkerud Pharmacokinetics and the drug-target residence time concept Drug Discov. Today 18 2013 697 707
29. S. Geschwindner, and et al. Ligand binding thermodynamics in drug discovery: still a hot tip? J Med. Chem. 58 2015 6321 6335
30. W.S. VanScyoc, and et al. Enzyme kinetics and binding studies on inhibitors of MEK protein kinase Biochemistry 47 2008 5017 5027
31. A.M. Kral, and et al. Divergent kinetics differentiate the mechanism of action of two HDAC inhibitors Biochemistry 53 2014 725 734
32. S. Geschwindner, and et al. Discovery of a novel warhead against β-secretase through fragment-based lead generation J. Med. Chem. 50 2007 5903 5911