187 related articles for article (PubMed ID: 34151363)
1. A comprehensive comparative assessment of 3D molecular similarity tools in ligand-based virtual screening.
Jiang Z; Xu J; Yan A; Wang L
Brief Bioinform; 2021 Nov; 22(6):. PubMed ID: 34151363
[TBL] [Abstract][Full Text] [Related]
2. Computation of 3D queries for ROCS based virtual screens.
Tawa GJ; Baber JC; Humblet C
J Comput Aided Mol Des; 2009 Dec; 23(12):853-68. PubMed ID: 19820902
[TBL] [Abstract][Full Text] [Related]
3. SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening.
Liu X; Jiang H; Li H
J Chem Inf Model; 2011 Sep; 51(9):2372-85. PubMed ID: 21819157
[TBL] [Abstract][Full Text] [Related]
4. Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity.
Quintus F; Sperandio O; Grynberg J; Petitjean M; Tuffery P
BMC Bioinformatics; 2009 Aug; 10():245. PubMed ID: 19671127
[TBL] [Abstract][Full Text] [Related]
5. The SwissSimilarity 2021 Web Tool: Novel Chemical Libraries and Additional Methods for an Enhanced Ligand-Based Virtual Screening Experience.
Bragina ME; Daina A; Perez MAS; Michielin O; Zoete V
Int J Mol Sci; 2022 Jan; 23(2):. PubMed ID: 35054998
[TBL] [Abstract][Full Text] [Related]
6. Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.
Venkatraman V; Pérez-Nueno VI; Mavridis L; Ritchie DW
J Chem Inf Model; 2010 Dec; 50(12):2079-93. PubMed ID: 21090728
[TBL] [Abstract][Full Text] [Related]
7. SABRE: ligand/structure-based virtual screening approach using consensus molecular-shape pattern recognition.
Wei NN; Hamza A
J Chem Inf Model; 2014 Jan; 54(1):338-46. PubMed ID: 24328054
[TBL] [Abstract][Full Text] [Related]
8. LigMatch: a multiple structure-based ligand matching method for 3D virtual screening.
Kinnings SL; Jackson RM
J Chem Inf Model; 2009 Sep; 49(9):2056-66. PubMed ID: 19685924
[TBL] [Abstract][Full Text] [Related]
9. LIGSIFT: an open-source tool for ligand structural alignment and virtual screening.
Roy A; Skolnick J
Bioinformatics; 2015 Feb; 31(4):539-44. PubMed ID: 25336501
[TBL] [Abstract][Full Text] [Related]
10. Comparative evaluation of 3D virtual ligand screening methods: impact of the molecular alignment on enrichment.
Giganti D; Guillemain H; Spadoni JL; Nilges M; Zagury JF; Montes M
J Chem Inf Model; 2010 Jun; 50(6):992-1004. PubMed ID: 20527883
[TBL] [Abstract][Full Text] [Related]
11. Electrostatic-field and surface-shape similarity for virtual screening and pose prediction.
Cleves AE; Johnson SR; Jain AN
J Comput Aided Mol Des; 2019 Oct; 33(10):865-886. PubMed ID: 31650386
[TBL] [Abstract][Full Text] [Related]
12. HybridSim-VS: a web server for large-scale ligand-based virtual screening using hybrid similarity recognition techniques.
Shang J; Dai X; Li Y; Pistolozzi M; Wang L
Bioinformatics; 2017 Nov; 33(21):3480-3481. PubMed ID: 29036579
[TBL] [Abstract][Full Text] [Related]
13. LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening.
Tran-Nguyen VK; Jacquemard C; Rognan D
J Chem Inf Model; 2020 Sep; 60(9):4263-4273. PubMed ID: 32282202
[TBL] [Abstract][Full Text] [Related]
14. Maximizing the Performance of Similarity-Based Virtual Screening Methods by Generating Synergy from the Integration of 2D and 3D Approaches.
Fan N; Hirte S; Kirchmair J
Int J Mol Sci; 2022 Jul; 23(14):. PubMed ID: 35887097
[TBL] [Abstract][Full Text] [Related]
15. Unconventional 2D shape similarity method affords comparable enrichment as a 3D shape method in virtual screening experiments.
Ebalunode JO; Zheng W
J Chem Inf Model; 2009 Jun; 49(6):1313-20. PubMed ID: 19480404
[TBL] [Abstract][Full Text] [Related]
16. Benchmarking of HPCC: A novel 3D molecular representation combining shape and pharmacophoric descriptors for efficient molecular similarity assessments.
Karaboga AS; Petronin F; Marchetti G; Souchet M; Maigret B
J Mol Graph Model; 2013 Apr; 41():20-30. PubMed ID: 23467019
[TBL] [Abstract][Full Text] [Related]
17. LS-align: an atom-level, flexible ligand structural alignment algorithm for high-throughput virtual screening.
Hu J; Liu Z; Yu DJ; Zhang Y
Bioinformatics; 2018 Jul; 34(13):2209-2218. PubMed ID: 29462237
[TBL] [Abstract][Full Text] [Related]
18. 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]
19. On the relevance of query definition in the performance of 3D ligand-based virtual screening.
Vázquez J; García R; Llinares P; Luque FJ; Herrero E
J Comput Aided Mol Des; 2024 Apr; 38(1):18. PubMed ID: 38573547
[TBL] [Abstract][Full Text] [Related]
20. Exploring polypharmacology using a ROCS-based target fishing approach.
AbdulHameed MD; Chaudhury S; Singh N; Sun H; Wallqvist A; Tawa GJ
J Chem Inf Model; 2012 Feb; 52(2):492-505. PubMed ID: 22196353
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
