Combinatorial chemistry computational products

Feher, M., Schmidt,. M. Property distributions differences between drugs, natural products, and molecules from combinatorial chemistry. J. Chem. Inf. Comput. Sci. 2003, 43, 218-227. 

Although, MediChem is a biosecurity products manufacturer, its biotechnology-based R D capabilities are worth mentioning here. The attended markets include Medical, Laboratory, Veterinary, and Environmental sectors. Medicinal chemistry services and drug discovery form the basis of the company, though their capabilities might be applied in a broader range of sectors. These capabilities comprise the areas of Proteomics, Combinatorial and Computational Chemistry, Medicinal Chemistry, Enzymes, Process Development, Analytical and Separations Chemistry, Chemical Synthesis and Scale Up. 

Figure 6. Distributions of essential computed molecular properties defining drug-likeness for selected compound sets. Shown are the fraction of compounds vs. the properties. Orange NIBR historical medicinal chemistry collection. Brown Compilation of combinatorial chemistry libraries. Dark Green Drugs (launched or Phase III listed in MDDR or CMC). Brown Compilation from combinatorial libraries. Pink Natural products of DNP. tight Green HTS hits of NIBR 2004 screens. All properties were calculated with Pipeline Pilot software www.scitegic.com).

Computer modelling has reduced the need to synthesize every analogue of a lead compound. It is also often used retrospectively to confirm the information derived from other sources. Combinatorial chemistry, which originated in the field of peptide chemistry, has now been expanded to cover other areas. The term covers a group of related techniques for the simultaneous production of large numbers of compounds for biological testing. Consequently, it is used for structure action studies and to discover new lead compounds. The procedures may be automated. 

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