LeDock

LeDock is a simple proprietary molecular docking software that can be used for docking of ligands with protein targets.[1] LeDock supports running on 64-bit Linux, macOS, and 32-bit and 64-bit Windows.[2]

LeDock
Developer(s)Lephar
Operating systemCross-platform
TypeMolecular docking
Websitewww.lephar.com/software.htm

Introduction

LeDock is based on simulated annealing and evolutionary optimization of the ligand pose and its rotatable bonds, using a knowledge-based scoring scheme derived from years of prospective virtual screening campaigns.[3][4][5][6][7]

Performance

LeDock was evaluated in a comprehensive study of docking programs on a diverse set of 2002 protein-ligand complexes,[8] and demonstrated high accuracy in pose prediction and user-friendly features for virtual screening and hit elaboration. 

See also

References
  1. Wang, Zhe; et al. (2016). "Decoherence-induced surface hopping". Physical Chemistry Chemical Physics. 18 (18): 12964–12975. Bibcode:2016PCCP...1812964W. doi:10.1039/C6CP01555G. PMID 27108770.
  2. "User Guide for LeDock" (PDF).
  3. Zhao, Hongtao; Huang, Danzhi (2011-06-17). "Hydrogen Bonding Penalty upon Ligand Binding". PLOS ONE. 6 (6): e19923. Bibcode:2011PLoSO...619923Z. doi:10.1371/journal.pone.0019923. ISSN 1932-6203. PMC 3117785. PMID 21698148.
  4. Zhao, Hongtao; Huang, Danzhi; Caflisch, Amedeo (2012-11-01). "Discovery of Tyrosine Kinase Inhibitors by Docking into an Inactive Kinase Conformation Generated by Molecular Dynamics". ChemMedChem. 7 (11): 1983–1990. doi:10.1002/cmdc.201200331. ISSN 1860-7187. PMID 22976951. S2CID 16545198.
  5. Zhao, Hongtao; Caflisch, Amedeo (2013-10-15). "Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of its kinase domain generated by molecular dynamics". Bioorganic & Medicinal Chemistry Letters. 23 (20): 5721–5726. doi:10.1016/j.bmcl.2013.08.009. PMID 23993776.
  6. Zhao, Hongtao; Caflisch, Amedeo (2014-03-15). "Discovery of dual ZAP70 and Syk kinases inhibitors by docking into a rare C-helix-out conformation of Syk". Bioorganic & Medicinal Chemistry Letters. 24 (6): 1523–1527. doi:10.1016/j.bmcl.2014.01.083. PMID 24569110.
  7. Zhao, Hongtao; Gartenmann, Lisa; Dong, Jing; Spiliotopoulos, Dimitrios; Caflisch, Amedeo (2014-06-01). "Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking". Bioorganic & Medicinal Chemistry Letters. 24 (11): 2493–2496. doi:10.1016/j.bmcl.2014.04.017. PMID 24767840.
  8. Wang, Zhe (2016). "Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power". Physical Chemistry Chemical Physics. 18 (18): 12964–12975. Bibcode:2016PCCP...1812964W. doi:10.1039/C6CP01555G. PMID 27108770.
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