195 related articles for article (PubMed ID: 35887220)
1. Ligand-Enhanced Negative Images Optimized for Docking Rescoring.
Kurkinen ST; Lehtonen JV; Pentikäinen OT; Postila PA
Int J Mol Sci; 2022 Jul; 23(14):. PubMed ID: 35887220
[TBL] [Abstract][Full Text] [Related]
2. Optimization of Cavity-Based Negative Images to Boost Docking Enrichment in Virtual Screening.
Kurkinen ST; Lehtonen JV; Pentikäinen OT; Postila PA
J Chem Inf Model; 2022 Feb; 62(4):1100-1112. PubMed ID: 35133138
[TBL] [Abstract][Full Text] [Related]
3. Negative Image-Based Rescoring: Using Cavity Information to Improve Docking Screening.
Pentikäinen OT; Postila PA
Methods Mol Biol; 2021; 2266():141-154. PubMed ID: 33759125
[TBL] [Abstract][Full Text] [Related]
4. Virtual Screening Strategy to Identify Retinoic Acid-Related Orphan Receptor γt Modulators.
Jokinen EM; Niemeläinen M; Kurkinen ST; Lehtonen JV; Lätti S; Postila PA; Pentikäinen OT; Niinivehmas SP
Molecules; 2023 Apr; 28(8):. PubMed ID: 37110655
[TBL] [Abstract][Full Text] [Related]
5. Improving Docking Performance Using Negative Image-Based Rescoring.
Kurkinen ST; Niinivehmas S; Ahinko M; Lätti S; Pentikäinen OT; Postila PA
Front Pharmacol; 2018; 9():260. PubMed ID: 29632488
[TBL] [Abstract][Full Text] [Related]
6. Negative Image-Based Screening: Rigid Docking Using Cavity Information.
Postila PA; Kurkinen ST; Pentikäinen OT
Methods Mol Biol; 2021; 2266():125-140. PubMed ID: 33759124
[TBL] [Abstract][Full Text] [Related]
7. A Practical Perspective: The Effect of Ligand Conformers on the Negative Image-Based Screening.
Ahinko M; Kurkinen ST; Niinivehmas SP; Pentikäinen OT; Postila PA
Int J Mol Sci; 2019 Jun; 20(11):. PubMed ID: 31174295
[TBL] [Abstract][Full Text] [Related]
8. Getting Docking into Shape Using Negative Image-Based Rescoring.
Kurkinen ST; Lätti S; Pentikäinen OT; Postila PA
J Chem Inf Model; 2019 Aug; 59(8):3584-3599. PubMed ID: 31290660
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. Fragment- and negative image-based screening of phosphodiesterase 10A inhibitors.
Jokinen EM; Postila PA; Ahinko M; Niinivehmas S; Pentikäinen OT
Chem Biol Drug Des; 2019 Oct; 94(4):1799-1812. PubMed ID: 31260165
[TBL] [Abstract][Full Text] [Related]
11. A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin.
Zhang X; Perez-Sanchez H; Lightstone FC
Curr Top Med Chem; 2017; 17(14):1631-1639. PubMed ID: 27852201
[TBL] [Abstract][Full Text] [Related]
12. Investigation of MM-PBSA rescoring of docking poses.
Thompson DC; Humblet C; Joseph-McCarthy D
J Chem Inf Model; 2008 May; 48(5):1081-91. PubMed ID: 18465849
[TBL] [Abstract][Full Text] [Related]
13. Ranking docking poses by graph matching of protein-ligand interactions: lessons learned from the D3R Grand Challenge 2.
da Silva Figueiredo Celestino Gomes P; Da Silva F; Bret G; Rognan D
J Comput Aided Mol Des; 2018 Jan; 32(1):75-87. PubMed ID: 28766097
[TBL] [Abstract][Full Text] [Related]
14. Rescoring of docking poses under Occam's Razor: are there simpler solutions?
Zhenin M; Bahia MS; Marcou G; Varnek A; Senderowitz H; Horvath D
J Comput Aided Mol Des; 2018 Sep; 32(9):877-888. PubMed ID: 30173397
[TBL] [Abstract][Full Text] [Related]
15. Improving docking results via reranking of ensembles of ligand poses in multiple X-ray protein conformations with MM-GBSA.
Greenidge PA; Kramer C; Mozziconacci JC; Sherman W
J Chem Inf Model; 2014 Oct; 54(10):2697-717. PubMed ID: 25266271
[TBL] [Abstract][Full Text] [Related]
16. Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
Graves AP; Shivakumar DM; Boyce SE; Jacobson MP; Case DA; Shoichet BK
J Mol Biol; 2008 Mar; 377(3):914-34. PubMed ID: 18280498
[TBL] [Abstract][Full Text] [Related]
17. Novel insights of structure-based modeling for RNA-targeted drug discovery.
Chen L; Calin GA; Zhang S
J Chem Inf Model; 2012 Oct; 52(10):2741-53. PubMed ID: 22947071
[TBL] [Abstract][Full Text] [Related]
18. Comparison of virtual high-throughput screening methods for the identification of phosphodiesterase-5 inhibitors.
Niinivehmas SP; Virtanen SI; Lehtonen JV; Postila PA; Pentikäinen OT
J Chem Inf Model; 2011 Jun; 51(6):1353-63. PubMed ID: 21591817
[TBL] [Abstract][Full Text] [Related]
19. Towards an Enrichment Optimization Algorithm (EOA)-based Target Specific Docking Functions for Virtual Screening.
Spiegel J; Senderowitz H
Mol Inform; 2022 Nov; 41(11):e2200034. PubMed ID: 35790469
[TBL] [Abstract][Full Text] [Related]
20. Fast Rescoring Protocols to Improve the Performance of Structure-Based Virtual Screening Performed on Protein-Protein Interfaces.
Singh N; Chaput L; Villoutreix BO
J Chem Inf Model; 2020 Aug; 60(8):3910-3934. PubMed ID: 32786511
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]