PMC:1635054 / 22264-23207 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/1635054","sourcedb":"PMC","sourceid":"1635054","source_url":"https://www.ncbi.nlm.nih.gov/pmc/1635054","text":"Each TS run is started from a random structure which is iteratively improved as described in section Heuristics. For these experiments we want to start TS on 100 random structures that are as different from each other as possible. Therefore, to effectively sample the search space, 10000 random conformations are initially generated. Ideally, from this set of 10000 conformations, we would like to choose the set of 100 conformations such that the minimum RMSD between any two conformations is maximized. This problem is generally known as the p-dispersion problem and is NP hard[27]. Solving this problem to optimality is therefore not feasible, so we use a greedy heuristic to find a good set of 100 different random conformations. The greedy heuristic works by first picking a random conformation. The following 99 conformations are then picked one at a time, such the minimimum RMSD to any of the already picked conformations is maximized.","tracks":[]}