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[78] Kruger BA, Dietrich A, Baringhaus KH, Schneider G. Scaffold-hopping potential of
fragment-based de novo design: the chances and limits of variation. Comb Chem High
Throughput Screen. 2009, 12: 383-396
[79] Heridan RP, Rusinko A III, Nilakantan R, Venkataraghavan R. Searching for
pharmacophores in large coordinate data bases and its use in drug design. Proc Natl Acad
Sci USA. 1989, 86:8165-8169
[80] Babine RE, Bleckman TM, Kissinger CR, Showalter R, Pelletier Beddell CR, Goodford PJ,
Norrington FE, Wilkinson S, Wootton R. Compounds designed to fit a site of known
structure in human haemoglobin. Br J Pharmacol. 1976, 57:201-209
[81] Beddell CR, Goodford PJ, Norrington EE, Wilkinson S and Wootton R. Compounds
designed to fit on site of human haemoglobin. Br J. Pharmacol. 1979, 57:207-209.
[82] Lewell XQ, Judd DB, Watson SP, Hann MM. 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.
1998, 38:511-522.
[83]
Vinkers HM, de Jonge MR, Daeyaert FF, Heeres J, Koymans LM, van Lenthe JH, Lewi PJ,
Timmerman H, Van Aken K, Janssen PA. SYNOPSIS: synthesize and optimize system in
silico . J Med Chem. 2003, 46:2765-2773
[84]
Schneider G, Lee ML, Stahl M, Schneider P. De novo design of molecular architectures by
evolutionary assembly of drug-derived building blocks. J Comput Aided Mol Des. 2000,
14: 487-494
[85]
Wang R, Gao Y, Lai L. LigBuilder: a multi-purpose program for structure-based drug
design. J Mol Model, 2000, 6:498-516
[86]
Kandil S, Biondaro S, Vlachakis D, Cummins AC, Coluccia A, Berry C, Leyssen P, Neyts
J, Brancale A. Discovery of a novel HCV helicase inhibitor by a de novo drug design
approach, 2009,19: 2935-2937.
[87]
Feher M, Gao Y, Baber JC, Shirley WA, Saunders J. The use of ligand-based de novo
design for scaffold hopping and sidechain optimization: two case studies. Bioorg Med
Chem. 2008, 16:422-427
[88]
Lanier MC, Feher M, Ashweek NJ, Loweth CJ, Rueter JK, Slee DH, Williams JP, Zhu YF,
Sullivan SK, Brown MS. Selection, synthesis, and structure-activity relationship of
tetrahydropyrido[4, 3-d]pyrimidine-2, 4-diones as human GnRH receptor antagonists.
Bioorg Med Chem. 2007, 15:5590-5603.
[89]
Rogers-Evans M, Alanine A, Bleicher K, Kube D, Schneider G (2004) Identification of
novel cannabinoid receptor ligands via evolutionary de novo design and rapid parallel
synthesis. QSAR Comb Sci. 2004, 26:426-430
[90]
Schneider G, Designing the molecular future, J. Comput. Aided Mol. Des. 2012, 26:115-
120.
[91]
Cavasotto CN, Homology models in docking and high-throughput docking, Current Topics
in Medicinal Chemistry, 2011, 11: 1528-1554.
[92]
Cavasotto, CN, Orry AJ. Ligand docking and structure-based virtual screening in drug
discovery. Curr. Top. Med. Chem., 2007, 7: 1006-1014.
[93]
Levitt M. Growth of novel protein structural data. Proc. Natl. Acad. Sci. USA, 2007, 104:
3183-3188.
[94]
Lundstrom K. Structural genomics and drug discovery. J. Cell Mol. Med., 2007, 11: 224-
238.
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