Lead generation, drug discovery

In all lead generation drug discovery programs, a robust screening cascade is established and to assist in the understanding of the work flows from the various pharmaceutical companies, a generic screening cascade is shown (Scheme 20.1). 

Ashton, M. J., Jaye, M. Mason, J. S. (1996) New Perspectives in Lead Generation. 1. Discovery of Biological Targets. Drug Discovery Today 1, 11-15. 

One early step in the workflow of the medicinal chemist is to computationally search for similar compounds to known actives that are either available in internal inventory or commercially available somewhere in the world, that is, to perform similarity and substructure searches on the worldwide databases of available compounds. It is in the interest of all drug discovery programs to develop a formal process to search for such compounds and place them into the bioassays for both lead generation and analog-based lead optimization. To this end, various similarity search algorithms (both 2D and 3D) should be implemented and delivered directly to the medicinal chemist. These algorithms often prove complementary to each other in terms of the chemical diversity of the resulted compounds [8]. 

N. NMR experiments for lead generation in drug discovery. Prog. 

Bemis, G. W., Ajay, Murcko, M. A., Moore, J. M. The SHAPES strategy an NMR-based approach for lead generation in drug discovery. Chem. Biol. 1999, 6, 755-759. 

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