Abstract
To enumerate chemical compounds with given path frequencies is a fundamental procedure in Chemo- and Bio-informatics. The applications include structure determination, novel molecular development, etc. The problem complexity has been proven as NP-hard. Many methods have been proposed to solve this problem. However, most of them are heuristic algorithms. Fujiwara et al. propose a sequential branch-and-bound algorithm. Although it reaches all solutions and avoids exhaustive searching, the computation time still increases significantly when the number of atoms increases. Hence, in this paper, a parallel algorithm is presented for solving this problem. The experimental results showed that computation time was reduced even when more processes were launched. Moreover, the speed-up ratio for most of the test cases was satisfactory and, furthermore, it showed potential for use in drug design. © Springer-Verlag Berlin Heidelberg 2010.