Complex molecules: Do they add value?

Current Opinion in Chemical Biology

Volumn 9, Issue 3, 2005, Pages 310-316

  Selzer, Paul ^a   Roth, Hans Jörg ^a   Ertl, Peter ^a   Schuffenhauer, Ansgar ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AREA UNDER THE CURVE; CHEMICAL STRUCTURE; COMPLEX FORMATION; DRUG DESIGN; IC 50; MOLECULAR INTERACTION; PHARMACOPHORE; PHYSICAL CHEMISTRY; PROTEIN PROTEIN INTERACTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; STRUCTURE ACTIVITY RELATION;

COMBINATORIAL CHEMISTRY TECHNIQUES; DRUG DESIGN; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 20444402286     PISSN: 13675931     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cbpa.2005.04.001     Document Type: Review

References (20)

1. G.M. Whitesides, and R.F. Ismagilov Complexity in chemistry Science 284 1999 89 92
2. S.H. Bertz The first general index of molecular complexity J Am Chem Soc 103 1981 3599 3601
3. D. Lee, J.K. Sello, and S.L. Schreiber Pairwise use of complexity-generating reactions in diversity-oriented organic synthesis Org Lett 2 2000 709 712
4. S.H. Bertz Convergence, molecular complexity, and synthetic analysis J Am Chem Soc 104 1982 5801 5803
5. D. Bonchev Overall connectivities/topological complexities: a new powerful tool for QSPR/QSAR J Chem Inf Comput Sci 40 2000 934 941
6. R. Barone, and M. Chanon A new and simple approach to chemical complexity. Application to the synthesis of natural products J Chem Inf Comput Sci 41 2001 269 272
7. J.-Y. Ortholand, and A. Ganesan Natural products and combinatorial chemistry: back to the future Curr Opin Chem Biol 8 2004 271 280
8. T.I. Oprea, A.M. Davies, S.J. Teague, and P.D. Leeson Is there a difference between leads and drugs? A historical perspective J Chem Inf Comput Sci 41 2001 1308 1315
9. M.M. Hann, and T.I. Oprea Pursuing the leadlikeness concept in pharmaceutical research Curr Opin Chem Biol 8 2004 255 263
10. M.M. Hann, A.R. Leach, and G. Harper Molecular complexity and its impact on the probability of finding leads for drug discovery J Chem Inf Comput Sci 41 2001 856 864
11. W.P. Walters, and M.A. Murcko Prediction of 'drug-likeness' Adv Drug Deliv Rev 54 2002 255 271
12. Ajay Predicting drug-likeness: why and how? Curr Top Med Chem 2 2002 1273 1286
13. C.A. Lipinski, F. Lombardo, B.W. Dominy, and P.J. Feeney Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv Drug Deliv Rev 23 1997 3 25
14. J.B. Hendrickson, P. Huang, and A.G. Toczko Molecular complexity: a simplified formula adapted to individual atoms J Chem Inf Comput Sci 27 1987 63 67
15. M. Randic, and D. Plavsic Characterization of molecular complexity Internat J Quant Chem 91 2003 20 31
16. S. Nikolic, and N. Trinajstic Complexity of molecules J Chem Inf Comput Sci 40 2000 920 926
17. A. Schuffenhauer, P. Floersheim, P. Acklin, and E. Jacoby Similarity metrics for ligands reflecting the similarity of the target proteins J Chem Inf Comput Sci 43 2003 391 405
18. A.L. Hopkins, and C.R. Groom Ligand efficiency: a useful metric for lead selection Drug Discov Today 9 2004 430 431
19. X.Q. Lewell, D. Judd, S. Watson, and M. Hann RECAP-retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry J Chem Inf Comput Sci 38 1998 511 522
20. J. Hert, P. Willett, D.J. Wilton, P. Acklin, K. Azzaoui, E. Jacoby, and A. Schuffenhauer Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures Org Biomol Chem 2 2004 3256 3266