Combinatorial Chemistry in Organic Synthesis.

Modeling Organic Chemistry and Planning Organic Synthesis

Organic Synthesis is a computationally challenging practical problem concerned with constructing a target molecule from a set of initially available molecules via chemical reactions. This paper demonstrates how organic synthesis can be formulated as a planning problem in Artificial Intelligence, and how it can be explored using the state-of-the-art domain independent planners. To this end, we d...

Integrating natural product synthesis and combinatorial chemistry*,†

The fields of natural product total synthesis and combinatorial chemistry have major differences as well as much in common. Unique to combinatorial chemistry is the need to devise rapid and efficient methods for parallel synthesis and purification, while an area of overlap is the targeting of natural product scaffolds for combinatorial libraries. Both these aspects are illustrated with examples...

Combinatorial Chemistry and Multiple Parallel Synthesis

Adaptation of Synthesis Plans in Organic Chemistry

This paper presents RESYN/CBR, a case-based planner dedicated to organic chemistry synthesis, from the viewpoint of its adaptation process.

Designing a multiroute synthesis scheme in combinatorial chemistry.

Solid-phase mix-and-split combinatorial synthesis is often used to produce large arrays of compounds to be tested during the various stages of the drug development process. This method can be represented by a synthesis graph in which nodes correspond to grow operations and arcs to beads transferred among the different reaction vessels. In this work, we address the problem of designing such a gr...