Monday, 1 December 2008

FBDD Theory

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:

Mel said...

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