Fragment assembly

Fragment-assembly approach, such as Composer [18] or SWISS-MODEL [19]... 

B.C. Discovery of a potent small molecule IL-2 inhibitor through fragment assembly. J. Am. Chem. Soc. 

Braisted, A.C., Hyde, J., McDowell, R.S., Randal, M., Waal, N.D., Wilkinson, J., Yu, C.H., Arkin, M.R. Integrating fragment assembly and biophysical methods in the chemical advancement of small-molecule antagonists of IL-2 an approach for inhibiting protein-protein... 

Proteolytic processing of inactive proca-spases by autoproteolysis or by other caspases includes cleavage at two caspase consensus sites (AspX). The N-terminal pro-domain is discarded and the other two fragments assemble into the active caspase which is a tetramer with two active sites. 

Braisted A., Oslob J., Delano W., Hyde J., McDowell R., Waal N., Yu C., ArkinM., Raimundo B., Discovery of a potent small molecule IL-2 inhibitor through fragment assembly. J. Am. 

Here we describe in practical terms the necessary steps to set up such a tailored chemical fragment space. The chemistries for fragment assembly are... 

The Marshall synthesis clearly demonstrated both the versatility of allenyl metal methodology for the preparation of polypropionate arrays and the utility of the Suzuki cross-coupling in complex fragment assembly. 

Scheme 37 Novartis fragment assembly and completion of discodermolide...

Using Danishefsky s elegant fragment assembly (Lambert and Danishefsky 2006), 4a and 3 were joined to UCS1025A in just four further steps (Scheme 7), which now allows for a rapid generation of analogs, which supports our SAR-studies for this important telomerase inhibitor. 

Scheme 10-43. Parallel fragment assembly strategy for a small library of acetogenin mimics...

Figure 10 Five examples of compounds discovered by fragment assembly combinatorial approaches. In each case, the target and methodology are indicated...

While de novo design methods can produce fully assembled structures, a chemist s expertise is often decisive for generation of novel leads that are synthetically accessible. Step-by-step fragment assembly under supervision of the human expert is implemented in SQUIRRELnovo, which can be used as an idea generator for medicinal chemistry. Fragments that are superposed with the query... 

In accordance with the focus of this chapter on current proteins structure prediction methods, and despite some considerable improvements of ah initio methods (e.g. the fragment assembly approach ROSETTA [37],... 

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