Yucca: an efficient algorithm for small-molecule docking.
In this paper, we present a new algorithm, which is based on an efficient heuristic for local search, for rigid protein-small-molecule docking. We tested our algorithm, called Yucca, on the recent 100-complex benchmark, using the conformer generator OMEGA to generate a set of low-energy conformers. The results showed that Yucca is competitive both in terms of algorithm efficiency and docking accuracy.
Choi
Vicky
V
Department of Computer Science, Virginia Tech, 660 McBryde Hall (0106), Blacksburg, VA-24061, USA. vchoi@cs.vt.edu
D000465:Algorithms; D001665:Binding Sites / Q000502:physiology; D008954:Models, Biological; D015394:Molecular Structure; D011485:Protein Binding / Q000502:physiology; D011506:Proteins / Q000737:chemistry / Q000378:metabolism
D011506:Proteins