Combinatorial chemistry library

A Polmski, RD Eemstem, S Shi, A Kuki. LiBrain Software for automated design of exploratory and targeted combinatorial libraries. In IM Chaiken, KD Janda, eds. Molecular Diversity and Combinatorial Chemistry Libraries and Drug Discovery. ACS Conf Proc Ser. Washington, DC Am Chem Soc, 1996, pp 219-232. 

Davies K. Using pharmacophore diversity to select molecules to test from commercial catalogues. In Chaiken IM and Janda KD, editors. Molecular diversity and combinatorial chemistry. Libraries and drug discovery. Washington DC American Chemical Society, 1996 309-16. 

P. A. Keifer 1998, (New methods for obtaining high resolution NMR spectra of solid-phase-synthesis resins, natural products, and solution-state combinatorial chemistry libraries), Drugs Future 23, 301-307. 

Figure 9. A dynamic combinatorial chemistry library used to identify a carbonic anhydrase inhibitor.

Davies, K. and Briant, C. Combinatorial chemistry library design using pharmacophore diversity. Netw. Sci. 1995, 1. Available at URL http //www.awod.com/netsci/lssues/ July95 /feature6.html. 

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).

Key Words Combinatorial chemistry library design simulated annealing diversity analysis targeted library design drug-likeness multicriterion optimization. 

Y. Kuo, X. Ouyang, R. W. Armstrong and M. M. Murphy, A case study of employing spectroscopic tools for monitoring reactions in the developmental stage of a combinatorial chemistry library, J. Org. Chem., 1998, 63, 8719-8722. 

Key words LEAP, PGVL, combinatorial chemistry, library design, similarity search, disassembly,... 

Key words PGVL Hub, combinatorial chemistry, library design, reaction, synthesis protocol, reactant, product, enumeration, filtering, Chkl, kinase, inhibitor, SAR, ADME T (Adsorption, Distribution, Metabolism, Excretion, and Toxicity), selectivity, solubility, protein-ligand complex. 

More recently, significant effort has been put into using direct-flow NMR probes such as HPLC-NMR probes for analysing the components of combinatorial chemistry libraries but without the need for an HPLC separation first [26], In this case, 88 samples from a combinatorial chemistry synthesis were placed in a 96-well plate and after the NMR spectra were measured the samples could be returned to the sample plate for further analysis or... 

Nestler, H. P Bartlett, P. A., Still, W. C. A General Method for Molecular Tagging of Encoded Combinatorial Chemistry Libraries. J. Org. Chem. 1994, 59, 4723-4724. 

Figure 5.5 Visual representation of the results obtained from LC/MS analysis of a combinatorial chemistry library from a 96-well plate. Visualization of the information allows for rapid inspection of data. (Reprinted with permission from Yates et al., 2001. Copyright 2001 American Chemical Society.)...

II. Product Summaries BCI specializes in software for analysis of the structural diversity of large chemical dataset and combinatorial chemistry libraries. BCI s software covers Chemical Structure Fragments and Fingerprinting, Diversity Analysis, Cluster Analysis, and Structure or Reaction query format conversion (MOLSMART). 

Hebert, N., In Chaiken, I.M. and Janda, K.D. (Eds.) Molecular Diversity and Combinatorial Chemistry Libraries and Drug Discovery, American Chemical Society, Washington, DC, U.S.A., 1996, p. 40. 

Jagtap P, Baloglu E, Barron DM, Bane S, Kingston DG, Design and synthesis of a combinatorial chemistry library of 7-acyl, 10-acyl, and 7,10-diacyl analogues of paclitaxel (taxol) using solid phase synthesis, J. Nat. Prod., 65 1136-1142, 2002. 

Nestler HP, Bartlett PA, Still WC, A general method for molecular tagging of encoded combinatorial chemistry libraries, J. Org. Chem., 59 4723 4724, 1994. 

Hochlowski JE, Whittern DN, Sowin TJ, Encoding of combinatorial chemistry libraries by fluorine-19 NMR. J. Comb. Chem., 1 291-293, 1999. 

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