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01 August 2010
Computational Chemistry

Each library project requires a unique set of design criteria, but most libraries should have good lead-like properties as the basic starting point.  Whether the objective is lead generation or hit-to-lead every project needs chemical matter which is ideally novel, tractable, and has appropriate physico-chemical properties.

In collaboration with Computational Chemistry Resources, we can offer a range of modelling support from library design to homology modelling. Click here to visit CCR's website.

Some useful general references to library design are;

Teague s, Davis A, Leeson P, Oprea T, 1999 'The design of leadlike combinatorial libraries'  Angew. Chem. Int. Ed. 38(24), 3743-3748

Lipinski CA, 2001 'Drug-like properties and the causes of poor solubility and poor permeability'  J. Pharmacol. Toxicol. Methods, 44, 235-249
 

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