title: Designing a multiroute synthesis scheme in combinatorial chemistry.
abstract: 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 graph which maximizes the number of produced target compounds (namely, compounds out of an input library of desired molecules), given constraints on the number of beads used for library synthesis and on the number of reaction vessels available for concurrent grow steps. We present a heuristic based on a discrete search for solving this problem, test our solution on several data sets, explore its behavior, and show that it achieves good performance.
authors.affiliation: Computer Science and Applied Mathematics, The Weizmann Institute, Rehovot 76100, Israel.
authors.forename: Adi
authors.initials: A
authors.lastname: Akavia
authors.forename: Hanoch
authors.initials: H
authors.lastname: Senderowitz
authors.forename: Alon
authors.initials: A
authors.lastname: Lerner
authors.forename: Ron
authors.initials: R
authors.lastname: Shamir
mesh_terms: D000465:Algorithms; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D017076:Computer-Aided Design; D015195:Drug Design