Diversity based drug discovery

Combinatorial chemistry, or diversity-based drug discovery, is one of the fastest developing fields of research. The ability to make and screen vast numbers of compounds by new methods has resulted in a new segment of the research industry. With this new technology comes new questions of patentability. Is a library of compounds patentable Who is the inventor How can it be licensed ... 

Compound generation arrangements, however, are host to a number of problems peculiar to diversity-based drug discovery, a few of which are outlined below. 

Klages J, Coles M, Kessler H (2006) In Bartlett PA, Etzeroth M (eds) NMR-based screening in exploiting chemical diversity for drug discovery, vol 12. RSC, Cambridge, UK, p 263... 

Li, J., Murray, C.W., Waszkowycz, B. and Young, S.C. Targeted Molecular diversity in drug discovery integration of structure-based design and combinatorial chemistry. Drug Discovery Today, 1998,3,105-112. 

Given the interesting biological properties of most AAs, Amaryllidaceae plants provide a diverse and accessible platform for phytochemical-based drug discovery. For example, lycorine- and crinine-types of AAs have shown much promise as remarkably potent and selective anticancer agents [24]. 

Li X, Qin L (2005) Metagenomics-based drug discovery and marine microbial diversity. Trends Biotechnol 23 539-543... 

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]. 

Lam RL, Welch WJ. Comparison of methods based on diversity and similarity for molecule selection and the analysis of drug discovery data. Methods Mol Biol 2004 275 301-16. 

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