CHEMOINFORMATICS IN LEAD OPTIMIZATION

In this chapter, we have discussed a variety of different chemoinformatics approaches to aid the efficient optimization of high-quality compounds in lead optimization and provided some examples of their application. It is clear that these approaches, appropriately applied, have the potential to significantly improve the lead optimization process. No algorithm can wholly replace the skills of an experienced scientist, but the objective rigor that computational approaches bring can augment this expertise to ensure that a wide variety of opportunities are explored and synthetic and... 

USING CHEMOINFORMATICS TOOLS TO ANALYZE CHEMICAL ARRAYS IN LEAD OPTIMIZATION... 

Chemoinformatics is primarily used for the steps of lead finding and lead optimization within the drug discovery process. In particular the following tasks are involved ... 

Baringhaus, K.H. and Matter, H. Efficient strategies for lead optimization by simultaneously addressing affinity, selectivity and pharmacokinetic parameters. In Chemoinformatics in Drug Discovery, Oprea, T.I. (Ed.). Wiley-VCH, Weinheim, 2004, 333-379. 

Nowadays a broad range of methods is available in the field of chemoinformatics. These methods will have a growing impact on drug design. In particular, the discovery of new lead structures and their optimization will profit from virtual... 

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