Target-Oriented Library Design

Zheng, W. and Lampe, J. (2002) Combinatorial optimization approaches to the design of focused, diverse, and target class oriented libraries. Cambridge Healthtech Institute s Sixth Annual Cheminformatics, Philadelphia, PA. 

Key Words Chemical diversity compound design diversity-oriented synthesis druglike compounds molecular properties natural products rule of five structure-activity relationship target-focused compound libraries. 

Figure 4.1. Planning strategies and end goals involved in target-oriented synthesis, focused library synthesis (combinatorial synthesis), and diversity-oriented synthesis. The first two approaches use retrosynthetic analysis to design the synthesis of target compounds. Diversity-oriented synthesis uses forward synthetic analysis to produce libraries that occupy diffuse regions of chemical space.

Prien, O. (2005) Target-family-oriented focused libraries for kinases - conceptual design aspects and commercial availability. ChemBioChem 6, 500-505. 

When the three-dimensional structure of the target receptor is known, receptor-based techniques can be applied to combinatorial library design. We adapted the combiBUILD program from the original BUILDER program to generate and evaluate these virtual combinatorial libraries. It was developed for the case where the orientation of the scaffold in the active site is known, and therefore focuses on examining the conformations of the... 

These technological innovations enable the software to (1) migrate to a remote system on demand, (2) dynamically compose its prerequisite and corequisite software, (3) self-adapt to the target runtime environment, and (4) discover the properties of the data to be processed. With these innovations software developers can virtualize the software components, certify them with digital signature, and publish the virtualized software in a shared library, as opposed to installing the software on a designated system. This solution framework allows the end-users to search for the software of their interest in a service-oriented manner and to launch the selected software to a system of choice on demand. 

---