183 related articles for article (PubMed ID: 31614716)
21. LiGRO: a graphical user interface for protein-ligand molecular dynamics.
Kagami LP; das Neves GM; da Silva AWS; Caceres RA; Kawano DF; Eifler-Lima VL
J Mol Model; 2017 Oct; 23(11):304. PubMed ID: 28980073
[TBL] [Abstract][Full Text] [Related]
22. VSpipe, an Integrated Resource for Virtual Screening and Hit Selection: Applications to Protein Tyrosine Phospahatase Inhibition.
Álvarez-Carretero S; Pavlopoulou N; Adams J; Gilsenan J; Tabernero L
Molecules; 2018 Feb; 23(2):. PubMed ID: 29414924
[TBL] [Abstract][Full Text] [Related]
23. Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide.
Kawatkar S; Wang H; Czerminski R; Joseph-McCarthy D
J Comput Aided Mol Des; 2009 Aug; 23(8):527-39. PubMed ID: 19495993
[TBL] [Abstract][Full Text] [Related]
24. Structure-Based Virtual Screening of Commercially Available Compound Libraries.
Kireev D
Methods Mol Biol; 2016; 1439():65-76. PubMed ID: 27316988
[TBL] [Abstract][Full Text] [Related]
25. Virtual Screening of Novel Glucosamine-6-Phosphate Synthase Inhibitors.
Lather A; Sharma S; Khatkar A
Comb Chem High Throughput Screen; 2018; 21(3):182-193. PubMed ID: 29600755
[TBL] [Abstract][Full Text] [Related]
26. AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening.
Pencheva T; Lagorce D; Pajeva I; Villoutreix BO; Miteva MA
BMC Bioinformatics; 2008 Oct; 9():438. PubMed ID: 18925937
[TBL] [Abstract][Full Text] [Related]
27. Understanding the challenges of protein flexibility in drug design.
Antunes DA; Devaurs D; Kavraki LE
Expert Opin Drug Discov; 2015 Dec; 10(12):1301-13. PubMed ID: 26414598
[TBL] [Abstract][Full Text] [Related]
28. Rescoring ligand docking poses.
Zhong S; Zhang Y; Xiu Z
Curr Opin Drug Discov Devel; 2010 May; 13(3):326-34. PubMed ID: 20443166
[TBL] [Abstract][Full Text] [Related]
29. Documenting and harnessing the biological potential of molecules in Distributed Drug Discovery (D3) virtual catalogs.
Abraham MM; Denton RE; Harper RW; Scott WL; O'Donnell MJ; Durrant JD
Chem Biol Drug Des; 2017 Nov; 90(5):909-918. PubMed ID: 28453915
[TBL] [Abstract][Full Text] [Related]
30. Binding Mode Prediction and Virtual Screening Applications by Covalent Docking.
Scarpino A; Ferenczy GG; Keserű GM
Methods Mol Biol; 2021; 2266():73-88. PubMed ID: 33759121
[TBL] [Abstract][Full Text] [Related]
31. Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment.
Zhang X; Wong SE; Lightstone FC
J Chem Inf Model; 2014 Jan; 54(1):324-37. PubMed ID: 24358939
[TBL] [Abstract][Full Text] [Related]
32. A critical assessment of docking programs and scoring functions.
Warren GL; Andrews CW; Capelli AM; Clarke B; LaLonde J; Lambert MH; Lindvall M; Nevins N; Semus SF; Senger S; Tedesco G; Wall ID; Woolven JM; Peishoff CE; Head MS
J Med Chem; 2006 Oct; 49(20):5912-31. PubMed ID: 17004707
[TBL] [Abstract][Full Text] [Related]
33. Robust optimization of scoring functions for a target class.
Seifert MH
J Comput Aided Mol Des; 2009 Sep; 23(9):633-44. PubMed ID: 19471858
[TBL] [Abstract][Full Text] [Related]
34. Molecular interaction fingerprint approaches for GPCR drug discovery.
Vass M; Kooistra AJ; Ritschel T; Leurs R; de Esch IJ; de Graaf C
Curr Opin Pharmacol; 2016 Oct; 30():59-68. PubMed ID: 27479316
[TBL] [Abstract][Full Text] [Related]
35. Protein flexibility in ligand docking and virtual screening to protein kinases.
Cavasotto CN; Abagyan RA
J Mol Biol; 2004 Mar; 337(1):209-25. PubMed ID: 15001363
[TBL] [Abstract][Full Text] [Related]
36. FINDSITE(comb): a threading/structure-based, proteomic-scale virtual ligand screening approach.
Zhou H; Skolnick J
J Chem Inf Model; 2013 Jan; 53(1):230-40. PubMed ID: 23240691
[TBL] [Abstract][Full Text] [Related]
37. Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships.
Naqvi AAT; Mohammad T; Hasan GM; Hassan MI
Curr Top Med Chem; 2018; 18(20):1755-1768. PubMed ID: 30360721
[TBL] [Abstract][Full Text] [Related]
38. TargetHunter: an in silico target identification tool for predicting therapeutic potential of small organic molecules based on chemogenomic database.
Wang L; Ma C; Wipf P; Liu H; Su W; Xie XQ
AAPS J; 2013 Apr; 15(2):395-406. PubMed ID: 23292636
[TBL] [Abstract][Full Text] [Related]
39. SEABED: Small molEcule activity scanner weB servicE baseD.
Fenollosa C; Otón M; Andrio P; Cortés J; Orozco M; Goñi JR
Bioinformatics; 2015 Mar; 31(5):773-5. PubMed ID: 25348211
[TBL] [Abstract][Full Text] [Related]
40. HierVLS hierarchical docking protocol for virtual ligand screening of large-molecule databases.
Floriano WB; Vaidehi N; Zamanakos G; Goddard WA
J Med Chem; 2004 Jan; 47(1):56-71. PubMed ID: 14695820
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
