Library, molecular

To generate molecular libraries, a series of 5-oxo-2-azabicyclo[2.2.2]octane and triaza analogs were prepared via a stereospecific Diels-Alder reaction by reacting Wang-resin-bound diene 35 with a variety of dienophiles [28]. After removing the solid support with a strong acid, adducts 36 were isolated examples of reactions that have furnished the best yields are reported in Scheme 4.6. 

Austin CP, Brady LS, Insel TR, Collins FS. NIH Molecular Libraries Initiative. Science 2004 306(5699) 1138-9. 

Figure 4.80 Multi-component synthesis for molecular libraries [131].

Efficient development of new drugs by online-optimization of molecular libraries, in Ehefeld, W. (Ed.), Microreaction Technology - Proc. of the 1st International Conference on Microreaction Technology,... 

It is a component of the NIH s Molecular Libraries Roadmap Initiative, http // pubchem.ncbi.nlm.nih.gov. 

Part of this initiative is the Molecular Libraries Screenings Centers Network, a collection of screening centers at universities. Additional information on this screening service can be found at http //nihroadmap.nih.gov/molecularlibraries. 

MLPCN Molecular Libraries Probe Production Centers Network... 

MLSMR Molecular Libraries Small Molecule Repository... 

NIH MOLECULAR LIBRARIES PROBE PRODUCTION CENTERS NETWORK... 

Purpose The Molecular Libraries Roadmap offers public sector biomedical researchers access to the large-scale screening resources through the Molecular Libraries Probe Production Centers Network (MLPCN). The MLPCN has established a collection of 250,000 chemically diverse small... 

The Molecular Libraries Screening Center Network (MLSCN) Identifying Chemical Probes of Biological Systems... 

Pittsburgh Molecular Libraries Screening Center, University of Pittsburgh, Pittsburgh, PA 15260 and Penn Center for Molecular Discovery, University of Pennsylvania, Philadelphia, PA 19104, USA San Diego Center for Chemical Genomics, Burnham Institute for Medical Research, 10901 N. Torrey Pines Road, La Jolla, CA 92037, USA... 

Another key component of the Molecular Libraries Initiative is the development of novel technologies for generating chemical diversity, the application of those... 

An intramolecular Heck cyclization strategy was developed for the construction of indole and benzofuran rings on solid support [82], enabling rapid generation of small-molecular libraries by simultaneous parallel or combinatorial synthesis. Sn2 displacement of resin-bound y-bromocrotonyl amide 97 with o-iodophenol 96 afforded the cyclization precursor 98. A subsequent intramolecular Heck reaction using Jeffery s ligand-free conditions furnished, after double bond tautomerization, the resin-bound benzofurans, which were then cleaved with 30% TFA in CH2CI2 to deliver the desired benzofuran derivatives 99 in excellent yields and purity. 

On the other hand, there is considerable interest to quantify the similarities between different molecules, in particular, in pharmacology [7], For instance, the search for a new drug may include a comparative analysis of an active molecule with a large molecular library by using combinatorial chemistry. A computational comparison based on the similarity of empirical data (structural parameters, molecular surfaces, thermodynamical data, etc.) is often used as a prescreening. Because the DFT reactivity descriptors measure intrinsic properties of a molecular moiety, they are in fact chemical fingerprints of molecules. These descriptors establish a useful scale of similarity between the members of a large molecular family (see in particular Chapter 15) [18-21],... 

Austin, C.P., Brady, L.S., Insel, T.R. and Collins, F.S. (2004) Molecular biology NIH molecular libraries initiative (Policy forum). Science, 306, 1138-1139. 

The NIH has set up a consortium called the Molecular Libraries Screening Center Network (MLSCN), which performs HTS on assays provided by the research community. It currently has more than 100,000 chemically diverse compounds. This is an initiative of the Molecular Libraries Roadmap, which also has another two components Cheminformatics and Technology Development. The aim is to generate a comprehensive database of chemical compounds and their bioactivities to enhance the capability for the development of new drug entities. 

Recently, Yoshida and coworkers demonstrated that the cation pool method can be used to make available Ai-acyliminium ion intermediates for parallel synthesis approaches to molecular libraries [106]. In this work, the cation pool was split into separate flasks following the electrolysis reaction. Different nucleophiles were then added to each flask in order to form a series of products (Scheme 49). 

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