Modelling iterative compound optimisation using a self-avoiding walk

Drug Discovery Today

Volumn 14, Issue 3-4, 2009, Pages 198-207

  Delaney, John ^a  

^a JEALOTT S HILL INTERNATIONAL RESEARCH CENTRE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG RESEARCH; PERFORMANCE MEASUREMENT SYSTEM; PROCESS DEVELOPMENT; PROCESS MODEL; PROCESS OPTIMIZATION; REVIEW; SIMULATION; STATISTICAL ANALYSIS;

COMPUTER SIMULATION; DRUG DESIGN; DRUG INDUSTRY; HUMANS; MODELS, BIOLOGICAL; RESEARCH;

EID: 58849166454     PISSN: 13596446     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.drudis.2008.10.007     Document Type: Review

References (50)

1. Drews J. Strategic trends in the drug industry. Drug Discov. Today 8 (2003) 411-420
2. DiMasi J.A., et al. The price of innovation: new estimates of drug development costs. J. Health Econ. 22 (2003) 151-185
3. DiMasi J.A. Risks in new drug development: approval success rates for investigational drugs. Clin. Pharmacol. Ther. 69 (2001) 297-307
4. Ullman F., and Boutellier R. A case study of lean drug discovery: from project driven research to innovation studios and process factories. Drug Discovery Today 13 (2008) 543-550
5. Schmid E.F., and Smith D.A. Should scientific innovation be managed?. Drug Discov. Today 7 (2002) 941-945
6. Rooney K.F., et al. Modelling and simulation in clinical drug development. Drug Discov. Today 6 (2001) 802-806
7. Zimmerman, Z. and Golden, J.B. (2004) The return on investment for ingenuity pathways analysis within the pharmaceutical value chain. Life Science Insights White Paper
8. Rawlins M.D. Cutting the cost of drug development?. Nat. Rev.: Drug Discov. 3 (2004) 360-364
9. Delaney J.S., et al. Modern agrochemical research - a missed opportunity for drug discovery?. Drug Discov. Today 17-18 (2006) 839-845
10. Hol W.G.J. Protein crystallography and computer graphics toward rational drug design. Angew. Chem. Int. Ed. 25 (1986) 767-852
11. Obrezanova O., et al. Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility. J. Comput. Aided Mol. Des. 22 (2008) 431-440
12. John O'Sullivan. Annexation. United States Mag. Democratic Rev. 17 (1845) 5-10
13. Garnier J.-P. Rebuilding the R&D engine in big pharma. Harvard Bus. Rev. 86 (May 2008) 69-76
14. Jaworska J., et al. Summary of the workshop on regulatory acceptance of QSARs. Environ. Health Perspect. 111 (2003) 1358-1360
15. Weaver S., and Gleeson M.P. The importance of the domain of applicability in QSAR modelling. J. Mol. Graph. Model. 26 (2008) 1315-1326
16. Johnson S.R. The trouble with QSAR (or How I learned to stop worrying and embrace fallacy). J. Chem. Inform. Model. 48 (2007) 25-26
17. Doweyko A.M. QSAR - dead or alive?. J. Comput. Aided Mol. Des. 22 (2008) 81-89
18. Ormerod P. Why Most Things Fail: Evolution, Extinction and Economics (2005), Faber and Faber
19. Ullman F., and Boutellier R. A case study of lean drug discovery: from project driven research to innovation studios and process factories. Drug Discov. Today 13 (2008) 543-550
20. Teague S.J., et al. The design of leadlike combinatorial libraries. Angew. Chem. Int. Ed. Engl. 38 (1999) 3743-3748
21. Hann M.M., and Oprea T.I. Pursuing the leadlikeness concept in pharmaceutical research. Curr. Opin. Chem. Biol. 8 (2004) 255-263
22. van Deursen R., and Reymond J.-L. Chemical space travel. ChemMedChem 2 (2007) 636-640
23. Daylight Chemical Information Systems, Inc., 120 Vantis - Suite 550 - Aliso Viejo, CA 92656
24. Lewis, R.A. et al. (2000) Computer-aided molecular diversity analysis and combinatorial library design. In Reviews in Computational Chemistry (Vol. 16) (Lipkowitz, K.B. and Boyd, D.B., eds), Chapter 1, pp. 1-51, Wiley-VCH, ISBN 0471386677
25. Flower D.R. On the properties of bit string-based measures of chemical similarity. J. Chem. Inform. Comput. Sci. 38 (1998) 379-386
26. Willett P., et al. Chemical similarity searching. J. Chem. Inform. Comput. Sci. 38 (1998) 983-996
27. Martin Y.C., et al. Similarity and cluster-analysis applied to molecular diversity. Chem. Abstr. 209 (1995) 3-COMP
28. Delaney J.S. Assessing the ability of chemical similarity measures to discriminate between active and inactive compounds. Mol. Divers. 1 (1996) 217-222
29. Patterson D.E., et al. Neighborhood behaviors - a useful concept for validation of molecular diversity descriptors. J. Med. Chem. 39 (1996) 3049-3059
30. Martin Y.C., et al. Do structurally similar molecules have similar biological activity?. J. Med. Chem. 45 (2002) 4350-4358
31. Sammon Jr. J.W. A nonlinear mapping for data structure analysis. IEEE Trans. Comput. C-18 (1969) 401-409
32. Kowalski B.R., and Bender C.F. Pattern recognition. A powerful approach to interpreting chemical data. J. Am. Chem. Soc. 94 (1972) 5632-5639
33. Clark R.D., et al. Visualizing substructural fingerprints. J. Mol. Graph. Model. 18 (2000) 404-411
34. Chatfield C. The Analysis of Time Series: An Introduction (2003), Chapman & Hall/CRC
35. Baker J., and Hehre W.J. Geometry optimisation in Cartesian coordinates: the end of the Z-matrix?. J. Comput. Chem. 12 (1991) 606-610
36. Viswanathan G.M., et al. Lévy flight search patterns of wandering albatrosses. Nature 381 (1996) 413-415
37. Einstein A. Investigations on the Theory of Brownian Movement (1956), Dover
38. Flory P.J. Statistical Mechanics of Chain Molecules (1969), Interscience
39. Malkiel B.G. A Random Walk down Wall Street: The Time-tested Strategy for Successful Investing (1973), W.W. Norton
40. Paulos J.A. A Mathematician Plays the Market (2004), Penguin Books Ltd.
41. Hayes B. How to avoid yourself. Am. Sci. 86 (1998) 314-319
42. Madras N., and Slade G. The Self-avoiding Walk (1993), Birkhäuser
43. Miller M.A. Chemical database techniques in drug discovery. Nat. Rev. Drug Discov. 1 (2002) 220-227
44. Banks J., et al. Discrete-event System Simulation. 4th edn (2005), Pearson Education
45. Brown R.D., and Martin Y.C. The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding. J. Chem. Inform. Comput. Sci. 37 (1997) 1-9
46. Kelly J.L. A new interpretation of information rate. Bell Syst. Tech. J. 35 (1956) 917-926
47. Richon A.B. Current status and future direction of the molecular modeling industry. Drug Discovery Today 13 (2008) 665-669
48. Knight F.H. Risk, Uncertainty and Profit, Hart, Schaffner & Marx (1921), Houghton Mifflin Company
49. Luenberger D.G. Investment Science (1997), Oxford University Press Inc.
50. Villiger R., and Bogdan B. Real options are neither complicated nor irrealistic. Drug Discov. Today 9 (2004) 552-553