Combinatorial design

In addition to being a remarkable demonstration of the power of computer-based combinatorial design of a protein fold, this designed peptide is the shortest known peptide consisting entirely of naturally occurring amino acids that folds into a well-ordered structure without metal binding, oligomerization or disulfide bond formation. 

Schneider G, Nettekoven M. Ligand-based combinatorial design of selective purinergic receptor (A2A) antagonists using self-organizing maps. J Comb Chem 2003 5 233-7. 

Strategies Used in the Combinatorial Design and Preparation of Enantioselective Transition Metal Catalysts... 

Nikolsky, Y., Balakin, K.V., Ivanenkov, Y.A., Ivashchenko, A.A., and Savchuk, N.P. Intelligent machine learning technologies in pre-synthetic combinatorial design. PharmaChem. 

Ligand-based Combinatorial Design The RADDAR Approach 419... 

The combinatorial design of our system is conveniently suited for kinetic studies of ATRP. The gradient apparatus allows for complete probing of the... 

Burello E., Frecer V, Miertus S, Combinatorial design and focusing of library of cyclic urea inhibitors of aspartic protease of HIV-1, chem. Biochem. submitted. 

Sloane, N. J. A. (1993). Covering arrays and intersecting codes. Journal of Combinatorial Designs, 1, 51-63. 

The next sections describe several specific examples of how the full range of computational methods have been used to design libraries, ranging from methods using only 2-D structural descriptors, to complete structure-based combinatorial design. 

Gooding, O. W. (2004), Process optimization using combinatorial design principles Parallel synthesis and design of experiment methods, Curr. Opin. Chem. Biol., 8, 297-304. 

Although most applications were of the cherry-picking type design, the combinatorial design of new chemical libraries should also be feasible. In this case, the scores obtained with the various models can be used to sort the virtual library, followed by building block frequency analysis cf. Focus2D) to determine which reagents should be used in chemical synthesis. Alternatively, combinatorial optimization approaches, such as those in described in ref. 4, can be applied where the model-predicted scores are used as the objective function for optimization. 

Combinatorial design of gas sensor composition and catalyst materials (X, Y, Z)... 

The complexity in CAPE applications also results from new opportunities offered by proteomics, materials science (self-assembled materials, nanomaterials, bio-mimetic materials), and pharmaceutical science (combinatorial design of molecules, drug delivery systems). 

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