Fragmentation methods integrated approach

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... 

Process integration offers the potential to couple different tools more flexibly and to provide high quality support for the developer at the same time. Explicit, easily modifiable method fragments guide the developer during activities across multiple tools, while the tools themselves only cover a limited scope. In this way, process integration complements data integration mechanisms, which maintain structural consistency between documents of different tools, and component-based approaches such as the CAPE-OPEN approach [72]. 

A simple, additive fragmentation approach to the molecular electronic density, proposed by the author, can be used for the construction of electronic densities and density-based shape representations for macromolecules. The simplest of these approaches is motivated by Mulliken s population analysis technique,and can be regarded as a natural generalization of Mulliken s approach a formal population analysis without integration. This method, the Mulliken-Mezey approach, is the simplest realization of a more general, additive fuzzy density fragmentation (AFDF) principle. ... 

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