133 related articles for article (PubMed ID: 32328599)
1. The application of the MM/GBSA method in the binding pose prediction of FGFR inhibitors.
Chen Y; Zheng Y; Fong P; Mao S; Wang Q
Phys Chem Chem Phys; 2020 May; 22(17):9656-9663. PubMed ID: 32328599
[TBL] [Abstract][Full Text] [Related]
2. Machine learning accelerates MD-based binding pose prediction between ligands and proteins.
Terayama K; Iwata H; Araki M; Okuno Y; Tsuda K
Bioinformatics; 2018 Mar; 34(5):770-778. PubMed ID: 29040432
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. Discovery and Biological Evaluation of a Series of Pyrrolo[2,3-b]pyrazines as Novel FGFR Inhibitors.
Zhang Y; Liu H; Zhang Z; Wang R; Liu T; Wang C; Ma Y; Ai J; Zhao D; Shen J; Xiong B
Molecules; 2017 Apr; 22(4):. PubMed ID: 28379191
[TBL] [Abstract][Full Text] [Related]
5. 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]
6. 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]
7. Identification of novel Plasmodium falciparum PI4KB inhibitors as potential anti-malarial drugs: Homology modeling, molecular docking and molecular dynamics simulations.
Ibrahim MAA; Abdelrahman AHM; Hassan AMA
Comput Biol Chem; 2019 Jun; 80():79-89. PubMed ID: 30928871
[TBL] [Abstract][Full Text] [Related]
8. Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.
Shen M; Zhou S; Li Y; Pan P; Zhang L; Hou T
Mol Biosyst; 2013 Mar; 9(3):361-74. PubMed ID: 23340525
[TBL] [Abstract][Full Text] [Related]
9. Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling.
Bhakat S; Åberg E; Söderhjelm P
J Comput Aided Mol Des; 2018 Jan; 32(1):59-73. PubMed ID: 29052792
[TBL] [Abstract][Full Text] [Related]
10. Pharmacophore modeling, multiple docking, and molecular dynamics studies on Wee1 kinase inhibitors.
Hu Y; Zhou L; Zhu X; Dai D; Bao Y; Qiu Y
J Biomol Struct Dyn; 2019 Jul; 37(10):2703-2715. PubMed ID: 30052133
[TBL] [Abstract][Full Text] [Related]
11. Discovery of Potent Irreversible Pan-Fibroblast Growth Factor Receptor (FGFR) Inhibitors.
Wang Y; Li L; Fan J; Dai Y; Jiang A; Geng M; Ai J; Duan W
J Med Chem; 2018 Oct; 61(20):9085-9104. PubMed ID: 29522671
[TBL] [Abstract][Full Text] [Related]
12. Discovery and Development of a Series of Pyrazolo[3,4-
Wang Y; Dai Y; Wu X; Li F; Liu B; Li C; Liu Q; Zhou Y; Wang B; Zhu M; Cui R; Tan X; Xiong Z; Liu J; Tan M; Xu Y; Geng M; Jiang H; Liu H; Ai J; Zheng M
J Med Chem; 2019 Aug; 62(16):7473-7488. PubMed ID: 31335138
[TBL] [Abstract][Full Text] [Related]
13. Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.
Virtanen SI; Niinivehmas SP; Pentikäinen OT
J Mol Graph Model; 2015 Nov; 62():303-318. PubMed ID: 26550792
[TBL] [Abstract][Full Text] [Related]
14. Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes.
Weng G; Wang E; Chen F; Sun H; Wang Z; Hou T
Phys Chem Chem Phys; 2019 May; 21(19):10135-10145. PubMed ID: 31062799
[TBL] [Abstract][Full Text] [Related]
15. Recent developments and advances of FGFR as a potential target in cancer.
Xue WJ; Li MT; Chen L; Sun LP; Li YY
Future Med Chem; 2018 Sep; 10(17):2109-2126. PubMed ID: 30066580
[TBL] [Abstract][Full Text] [Related]
16. Exploring the Stability of Ligand Binding Modes to Proteins by Molecular Dynamics Simulations: A Cross-docking Study.
Liu K; Kokubo H
J Chem Inf Model; 2017 Oct; 57(10):2514-2522. PubMed ID: 28902511
[TBL] [Abstract][Full Text] [Related]
17. Identification of novel PI3Kδ inhibitors by docking, ADMET prediction and molecular dynamics simulations.
Liu YY; Feng XY; Jia WQ; Jing Z; Xu WR; Cheng XC
Comput Biol Chem; 2019 Feb; 78():190-204. PubMed ID: 30557817
[TBL] [Abstract][Full Text] [Related]
18. 3D QSAR, Docking, Molecular Dynamics Simulations and MM-GBSA studies of Extended Side Chain of the Antitubercular Drug (6S) 2-Nitro-6- {[4-(trifluoromethoxy) benzyl] oxy}-6,7-dihydro-5H-imidazo[2,1-b] [1,3] oxazine.
Chaudhari HK; Pahelkar A
Infect Disord Drug Targets; 2019; 19(2):145-166. PubMed ID: 30324898
[TBL] [Abstract][Full Text] [Related]
19. Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016.
Fradera X; Verras A; Hu Y; Wang D; Wang H; Fells JI; Armacost KA; Crespo A; Sherborne B; Wang H; Peng Z; Gao YD
J Comput Aided Mol Des; 2018 Jan; 32(1):113-127. PubMed ID: 28913710
[TBL] [Abstract][Full Text] [Related]
20. Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies.
Mirza SB; Lee RCH; Chu JJH; Salmas RE; Mavromoustakos T; Durdagi S
J Mol Graph Model; 2018 Jan; 79():88-102. PubMed ID: 29156382
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]