These articles describe the theoretical basis of FBDD
Ligand Efficiency
Bembenek et al, Ligand efficiency and fragment-based drug discovery. Drug. Discov. Today, In press DOI | Mel's review
Reynolds et al, The role of molecular size in ligand efficiency. Bioorg. Med. Chem. Lett. 2007 17, 4258-61 DOI | Mel's review
Hajduk, Fragment-Based Drug Design: How Big Is Too Big? J. Med. Chem. 2006, 49, 6972-6976 DOI | Pete's review
Kuntz et al, The maximal affinity of ligands. PNAS 1999, 96, 9997-10002. Link to free article | Mel's review
Molecular Complexity
Hann, Leach & Harper, Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery. J. Chem. Inf. Comput. Sci. 2001, 41, 856-864 DOI | Pete's review
1 comment:
To piggy back on this, two newer papers authored by Chuck Reynolds at J&J that investigate the relationship between size and ligand efficiency:
Reynolds CH, et al. Ligand binding efficiency: trends, physical basis, and implications. J Med Chem. 2008 Apr 24;51(8):2432-8.
Reynolds CH, et al. The role of molecular size in ligand efficiency. Bioorg Med Chem Lett. 2007 Aug 1;17(15):4258-61
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