{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,21]],"date-time":"2026-06-21T07:06:17Z","timestamp":1782025577883,"version":"3.54.5"},"reference-count":29,"publisher":"World Scientific Pub Co Pte Ltd","issue":"02","funder":[{"DOI":"10.13039\/501100004829","name":"Department of Science and Technology of Sichuan Province","doi-asserted-by":"crossref","award":["2018JY0230"],"award-info":[{"award-number":["2018JY0230"]}],"id":[{"id":"10.13039\/501100004829","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Collaborative Fund of Science and Technology Agency of Luzhou Government and Southwest Medical University","award":["2016LZXNYD-J19"],"award-info":[{"award-number":["2016LZXNYD-J19"]}]},{"DOI":"10.13039\/501100013151","name":"Scientific Research Foundation for Returned Scholars of Ministry of Education","doi-asserted-by":"publisher","award":["2015-311"],"award-info":[{"award-number":["2015-311"]}],"id":[{"id":"10.13039\/501100013151","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Research Fund of Southwest Medical University","award":["2017-ZRQN-095"],"award-info":[{"award-number":["2017-ZRQN-095"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Bioinform. Comput. Biol."],"published-print":{"date-parts":[[2021,4]]},"abstract":"<jats:p>Molecular docking is a fast and efficient computational method for the prediction of the binding mode and binding affinity between a ligand and a target protein at the atomic level. However, the performance of current docking programs is less than satisfactory. Herein, with a focus on free programs and scoring functions, the performances of LeDock and three standalone scoring functions were tested by 195 high-quality protein\u2013ligand complexes. Results showed that the success rate for the best pose of the free available docking program LeDock achieved 89.20%, indicative of a strong sampling power. Based on the poses generated by LeDock, a comparative evaluation on other three non-commercial scoring functions, including DSX (DrugScore X), PoseScore and X-score was performed. Among all the evaluated scoring functions, DSX and X-score exhibited the best scoring power and ranking power, respectively. The performances of LeDock, DSX and X-score were similar in docking power test, which was much better than the PoseScore. Accordingly, it was suggested that the combination of pose sampling by LeDock with rescoring by DSX or X-score could improve the prediction accuracy of molecular docking and applied in the lead discovery.<\/jats:p>","DOI":"10.1142\/s0219720021500037","type":"journal-article","created":{"date-parts":[[2021,2,4]],"date-time":"2021-02-04T02:32:30Z","timestamp":1612405950000},"page":"2150003","source":"Crossref","is-referenced-by-count":12,"title":["An evaluation of combined strategies for improving the performance of molecular docking"],"prefix":"10.1142","volume":"19","author":[{"given":"Siqi","family":"Xu","sequence":"first","affiliation":[{"name":"Department of Medicinal Chemistry, College of Pharmacy, Southwest Medical University, Luzhou, P.\u00a0R.\u00a0China"},{"name":"Department of Nuclear Medicine, Affiliated Hospital of Southwest Medical University, Luzhou, P.\u00a0R.\u00a0China"},{"name":"Nuclear Medicine and Molecular Imaging, Key Laboratory of Sichuan Province, Luzhou, P.\u00a0R.\u00a0China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0284-5958","authenticated-orcid":false,"given":"Li","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Nuclear Medicine, Affiliated Hospital of Southwest Medical University, Luzhou, P.\u00a0R.\u00a0China"},{"name":"Nuclear Medicine and Molecular Imaging, Key Laboratory of Sichuan Province, Luzhou, P.\u00a0R.\u00a0China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xianchao","family":"Pan","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, College of Pharmacy, Southwest Medical University, Luzhou, 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