Increasing the delivery of next generation therapeutics from high throughput screening libraries

Current Opinion in Chemical Biology

Volumn 26, Issue , 2015, Pages 104-110

  Wigglesworth, Mark J ^a   Murray, David C ^a   Blackett, Carolyn J ^a   Kossenjans, Michael ^b   Nissink, J Willem M ^a  

^a ASTRAZENECA   (United Kingdom)

^b ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG DEVELOPMENT; DRUG INDUSTRY; HIGH THROUGHPUT SCREENING; IC50; LIPOPHILICITY; MOLECULAR WEIGHT; PHYSICAL CHEMISTRY; REVIEW; STRUCTURE ACTIVITY RELATION; DRUG DESIGN; ECONOMICS; GENE LIBRARY; HUMAN; MOLECULAR LIBRARY; PHARMACOLOGY; PROCEDURES; SYNTHESIS;

MOLECULAR LIBRARY; PEPTIDOMIMETIC AGENT;

DRUG DESIGN; DRUG DISCOVERY; GENE LIBRARY; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; PEPTIDOMIMETICS; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84928125332     PISSN: 13675931     EISSN: 18790402     Source Type: Journal    
DOI: 10.1016/j.cbpa.2015.04.006     Document Type: Review

References (46)

1. Macarron R., Banks M.N., Bojanic D., Burns D.J., Cirovic D.A., Garyantes T., Green D.V., Hertzberg R.P., Janzen W.P., Paslay J.W., et al. Impact of high-throughput screening in biomedical research. Nat Rev Drug Discov 2011, 10:188-195.
2. Lipinski C.A., Lombardo F., Dominy B.W., Feeney P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2001, 46:3-26.
3. M Nissink J.W., Blackburn S. Quantification of frequent-hitter behavior based on historical high-throughput screening data. Future Med Chem 2014, 6:1113-1126.
4. Baker M. Fragment-based lead discovery grows up. Nat Rev Drug Discov 2013, 12:5-7.
5. Franzini R.M., Neri D., Scheuermann J. DNA-encoded chemical libraries: advancing beyond conventional small-molecule libraries. Acc Chem Res 2014, 47:1247-1255.
6. Swinney D.C. The contribution of mechanistic understanding to phenotypic screening for first-in-class medicines. J Biomol Screen 2013, 18:1186-1192.
7. Mannocci L., Leimbacher M., Wichert M., Scheuermann J., Neri D. 20 years of DNA-encoded chemical libraries. Chem Commun (Camb) 2011, 47:12747-12753.
8. Wassermann A.M., Kutchukian P.S., Lounkine E., Luethi T., Hamon J., Bocker M.T., Malik H.A., Cowan-Jacob S.W., Glick M. Efficient search of chemical space: navigating from fragments to structurally diverse chemotypes. J Med Chem 2013, 56:8879-8891.
9. Villemagne B., Flipo M., Blondiaux N., Crauste C., Malaquin S., Leroux F., Piveteau C., Villeret V., Brodin P., Villoutreix B.O.ET-AL> Ligand efficiency driven design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging, and linking approaches. J Med Chem 2014, 57:4876-4888.
10. Perfetti M.T., Baughman B.M., Dickson B.M., Mu Y., Cui G., Mader P., Dong A., Norris J.L., Rothbart S.B., Strahl B.D., et al. Identification of a fragment-like small molecule ligand for the methyl-lysine binding protein, 53BP1. ACS Chem Biol 2015, http://pubs.acs.org/doi/pdf/10.1021/cb500956g.
11. Sarvagalla S., Singh V.K., Ke Y.Y., Shiao H.Y., Lin W.H., Hsieh H.P., Hsu J.T., Coumar M.S. Identification of ligand efficient, fragment-like hits from an HTS library: structure-based virtual screening and docking investigations of 2H- and 3H-pyrazolo tautomers for Aurora kinase A selectivity. J Comput Aided Mol Des 2015, 29:89-100.
12. Ramos-Hunter S.J., Engers D.W., Kaufmann K., Du Y., Lindsley C.W., Weaver C.D., Sulikowski G.A. Discovery and SAR of a novel series of GIRK1/2 and GIRK1/4 activators. Bioorg Med Chem Lett 2013, 23:5195-5198.
13. Bhattacharyya N., Hu X., Chen C.Z., Mathews Griner L.A., Zheng W., Inglese J., Austin C.P., Marugan J.J., Southall N., Neumann S., et al. A high throughput screening assay system for the identification of small molecule inhibitors of gsp. PLoS One 2014, 9:e90766.
14. Clark R., Harper P., Wigglesworth M.J. Technological and sociological advances in HTS: evolution and revolution?. Eur Pharmaceut Rev 2013, 18:55.
15. Mashalidis E.H., Sledz P., Lang S., Abell C. A three-stage biophysical screening cascade for fragment-based drug discovery. Nat Protoc 2013, 8:2309-2324.
16. Kutchukian P.S., Wassermann A.M., Lindvall M.K., Wright S.K., Ottl J., Jacob J., Scheufler C., Marzinzik A., Brooijmans N., Glick M. Large scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologies. J Biomol Screen 2014, http://jbx.sagepub.com/content/early/2014/12/30/1087057114565080.full.pdf+html.
17. Hall R.J., Mortenson P.N., Murray C.W. Efficient exploration of chemical space by fragment-based screening. Prog Biophys Mol Biol 2014, 116:82-91.
18. Murray C.W., Verdonk M.L., Rees D.C. Experiences in fragment-based drug discovery. Trends Pharmacol Sci 2012, 33:224-232.
19. Mullard A. European lead factory opens for business. Nat Rev Drug Discov 2013, 12:173-175.
20. Kogej T., Blomberg N., Greasley P.J., Mundt S., Vainio M.J., Schamberger J., Schmidt G., Huser J. Big pharma screening collections: more of the same or unique libraries? The AstraZeneca-Bayer Pharma AG case. Drug Discov Today 2013, 18:1014-1024.
21. http://www daiichisankyo com/media_investors/media_relations/press_releases/detail/006090 html.
22. Hasson S.A., Inglese J. Innovation in academic chemical screening: filling the gaps in chemical biology. Curr Opin Chem Biol 2013, 17:329-338.
23. Johnson T.W., Dress K.R., Edwards M. Using the golden triangle to optimize clearance and oral absorption. Bioorg Med Chem Lett 2009, 19:5560-5564.
24. Leeson P.D., Springthorpe B. The influence of drug-like concepts on decision-making in medicinal chemistry. Nat Rev Drug Discov 2007, 6:881-890.
25. Young R.J., Green D.V., Luscombe C.N., Hill A.P. Getting physical in drug discovery II: the impact of chromatographic hydrophobicity measurements and aromaticity. Drug Discov Today 2011, 16:822-830.
26. Huggins D.J., Venkitaraman A.R., Spring D.R. Rational methods for the selection of diverse screening compounds. ACS Chem Biol 2011, 6:208-217.
27. Tyrchan C., Blomberg N., Engkvist O., Kogej T., Muresan S. Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds. Bioorg Med Chem Lett 2009, 19:6943-6947.
28. Lopez-Vallejo F., Giulianotti M.A., Houghten R.A., Medina-Franco J.L. Expanding the medicinally relevant chemical space with compound libraries. Drug Discov Today 2012, 17:718-726.
29. Besnard J., Jones P.S., Hopkins A.L., Pannifer A.D. The Joint European Compound Library: boosting precompetitive research. Drug Discov Today 2015, 20:181-186.
30. Medina-Franco J.L., Martinez-Mayorga K., Meurice N. Balancing novelty with confined chemical space in modern drug discovery. Expert Opin Drug Discov 2014, 9:151-165.
31. Diller D.J., Hobbs D.W. Deriving knowledge through data mining high-throughput screening data. J Med Chem 2004, 47:6373-6383.
32. Dahlin J.L., Walters M.A. The essential roles of chemistry in high-throughput screening triage. Future Med Chem 2014, 6:1265-1290.
33. Thorne N., Auld D.S., Inglese J. Apparent activity in high-throughput screening: origins of compound-dependent assay interference. Curr Opin Chem Biol 2010, 14:315-324.
34. Baell J., Walters M.A. Chemistry: chemical con artists foil drug discovery. Nature 2014, 513:481-483.
35. Moberg A., Zander Balderud L., Hansson E., Boyd H. Assessing HTS performance using BioAssay Ontology: screening and analysis of a bacterial phospho-N-acetylmuramoyl-pentapeptide translocase campaign. Assay Drug Dev Technol 2014, 12:506-513.
36. Zander Balderud L., Murray D., Larsson N., Vempati U., Schurer S.C., Bjareland M., Engkvist O. Using the BioAssay ontology for analyzing high-throughput screening data. J Biomol Screen 2015, 20:402-415.
37. Schorpp K., Rothenaigner I., Salmina E., Reinshagen J., Low T., Brenke J.K., Gopalakrishnan J., Tetko I.V., Gul S., Hadian K. Identification of small-molecule frequent hitters from alphascreen high-throughput screens. J Biomol Screen 2013, 19:715-726.
38. Hermann J.C., Chen Y., Wartchow C., Menke J., Gao L., Gleason S.K., Haynes N.E., Scott N., Petersen A., Gabriel S., et al. Metal impurities cause false positives in high-throughput screening campaigns. ACS Med Chem Lett 2012, 4:197-200.
39. Feng B.Y., Simeonov A., Jadhav A., Babaoglu K., Inglese J., Shoichet B.K., Austin C.P. A high-throughput screen for aggregation-based inhibition in a large compound library. J Med Chem 2007, 50:2385-2390.
40. Dahlin J.L., Nissink J.W., Strasser J.M., Francis S., Higgins L., Zhou H., Zhang Z., Walters M.A. PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS. J Med Chem 2015, 58:2091-2113.
41. Beresini M.H., Liu Y., Dawes T.D., Clark K.R., Orren L., Schmidt S., Turincio R., Jones S.W., Rodriguez R.A., Thana P., et al. Small-molecule library subset screening as an aid for accelerating lead identification. J Biomol Screen 2014, 19:758-770.
42. Bakken G.A., Bell A.S., Boehm M., Everett J.R., Gonzales R., Hepworth D., Klug-McLeod J.L., Lanfear J., Loesel J., Mathias J., Wood T.P. Shaping a screening file for maximal lead discovery efficiency and effectiveness: elimination of molecular redundancy. J Chem Inf Model 2012, 52:2937-2949.
43. Nissink J.W., Schmitt S., Blackburn S., Peters S. Stratified high-throughput screening sets enable flexible screening strategies from a single plated collection. J Biomol Screen 2014, 19:369-378.
44. Cook D., Brown D., Alexander R., March R., Morgan P., Satterthwaite G., Pangalos M.N. Lessons learned from the fate of AstraZeneca's drug pipeline: a five-dimensional framework. Nat Rev Drug Discov 2014, 13:419-431.
45. Gubler H., Schopfer U., Jacoby E. Theoretical and experimental relationships between percent inhibition and IC50 data observed in high-throughput screening. J Biomol Screen 2013, 18:1-13.
46. Bender A., Bojanic D., Davies J.W., Crisman T.J., Mikhailov D., Scheiber J., Jenkins J.L., Deng Z., Hill W.A., Popov M., et al. Which aspects of HTS are empirically correlated with downstream success?. Curr Opin Drug Discov Dev 2008, 11:327-337.