301 related articles for article (PubMed ID: 21219630)
1. Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method.
Mazanetz MP; Ichihara O; Law RJ; Whittaker M
J Cheminform; 2011 Jan; 3(1):2. PubMed ID: 21219630
[TBL] [Abstract][Full Text] [Related]
2. Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method.
Otsuka T; Okimoto N; Taiji M
J Comput Chem; 2015 Nov; 36(30):2209-18. PubMed ID: 26400829
[TBL] [Abstract][Full Text] [Related]
3. Binding Free Energy Calculation Based on the Fragment Molecular Orbital Method and Its Application in Designing Novel SHP-2 Allosteric Inhibitors.
Yuan Z; Chen X; Fan S; Chang L; Chu L; Zhang Y; Wang J; Li S; Xie J; Hu J; Miao R; Zhu L; Zhao Z; Li H; Li S
Int J Mol Sci; 2024 Jan; 25(1):. PubMed ID: 38203841
[TBL] [Abstract][Full Text] [Related]
4. Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.
Takaba K; Watanabe C; Tokuhisa A; Akinaga Y; Ma B; Kanada R; Araki M; Okuno Y; Kawashima Y; Moriwaki H; Kawashita N; Honma T; Fukuzawa K; Tanaka S
J Comput Chem; 2022 Jul; 43(20):1362-1371. PubMed ID: 35678372
[TBL] [Abstract][Full Text] [Related]
5. Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
Takaya D; Niwa H; Mikuni J; Nakamura K; Handa N; Tanaka A; Yokoyama S; Honma T
J Mol Graph Model; 2020 Sep; 99():107599. PubMed ID: 32348940
[TBL] [Abstract][Full Text] [Related]
6. A 3D-QSAR Analysis of CDK2 Inhibitors Using FMO Calculations and PLS Regression.
Yoshida T; Hirono S
Chem Pharm Bull (Tokyo); 2019; 67(6):546-555. PubMed ID: 31155560
[TBL] [Abstract][Full Text] [Related]
7. Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals.
Paciotti R; Marrone A; Coletti C; Re N
J Comput Aided Mol Des; 2023 Dec; 37(12):707-719. PubMed ID: 37743428
[TBL] [Abstract][Full Text] [Related]
8. Towards good correlation between fragment molecular orbital interaction energies and experimental IC
Sheng Y; Watanabe H; Maruyama K; Watanabe C; Okiyama Y; Honma T; Fukuzawa K; Tanaka S
Comput Struct Biotechnol J; 2018; 16():421-434. PubMed ID: 30450166
[TBL] [Abstract][Full Text] [Related]
9. Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.
Chudyk EI; Sarrat L; Aldeghi M; Fedorov DG; Bodkin MJ; James T; Southey M; Robinson R; Morao I; Heifetz A
Methods Mol Biol; 2018; 1705():179-195. PubMed ID: 29188563
[TBL] [Abstract][Full Text] [Related]
10. Develop and test a solvent accessible surface area-based model in conformational entropy calculations.
Wang J; Hou T
J Chem Inf Model; 2012 May; 52(5):1199-212. PubMed ID: 22497310
[TBL] [Abstract][Full Text] [Related]
11. Affinity of HIV-1 antibody 2G12 with monosaccharides: a theoretical study based on explicit and implicit water models.
Koyama Y; Ueno-Noto K; Takano K
Comput Biol Chem; 2014 Apr; 49():36-44. PubMed ID: 24583603
[TBL] [Abstract][Full Text] [Related]
12. PHOENIX: a scoring function for affinity prediction derived using high-resolution crystal structures and calorimetry measurements.
Tang YT; Marshall GR
J Chem Inf Model; 2011 Feb; 51(2):214-28. PubMed ID: 21214225
[TBL] [Abstract][Full Text] [Related]
13. Estimates of ligand-binding affinities supported by quantum mechanical methods.
Söderhjelm P; Kongsted J; Genheden S; Ryde U
Interdiscip Sci; 2010 Mar; 2(1):21-37. PubMed ID: 20640794
[TBL] [Abstract][Full Text] [Related]
14. Fragment quantum mechanical calculation of proteins and its applications.
He X; Zhu T; Wang X; Liu J; Zhang JZ
Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673
[TBL] [Abstract][Full Text] [Related]
15. Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.
Morao I; Fedorov DG; Robinson R; Southey M; Townsend-Nicholson A; Bodkin MJ; Heifetz A
J Comput Chem; 2017 Sep; 38(23):1987-1990. PubMed ID: 28675443
[TBL] [Abstract][Full Text] [Related]
16. Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.
Katkova EV; Onufriev AV; Aguilar B; Sulimov VB
J Mol Graph Model; 2017 Mar; 72():70-80. PubMed ID: 28064081
[TBL] [Abstract][Full Text] [Related]
17. Fragment Molecular Orbital Based Affinity Prediction toward Pyruvate Dehydrogenase Kinases: Insights into the Charge Transfer in Hydrogen Bond Networks.
Akaki T; Nakamura S; Nishiwaki K; Nakanishi I
Chem Pharm Bull (Tokyo); 2023 Apr; 71(4):299-306. PubMed ID: 36724968
[TBL] [Abstract][Full Text] [Related]
18. Molecular recognition mechanism of FK506 binding protein: an all-electron fragment molecular orbital study.
Nakanishi I; Fedorov DG; Kitaura K
Proteins; 2007 Jul; 68(1):145-58. PubMed ID: 17387719
[TBL] [Abstract][Full Text] [Related]
19. Analyzing GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.
Heifetz A; James T; Southey M; Morao I; Fedorov DG; Bodkin MJ; Townsend-Nicholson A
Methods Mol Biol; 2020; 2114():163-175. PubMed ID: 32016893
[TBL] [Abstract][Full Text] [Related]
20. SophosQM: Accurate Binding Affinity Prediction in Compound Optimization.
Guareschi R; Lukac I; Gilbert IH; Zuccotto F
ACS Omega; 2023 May; 8(17):15083-15098. PubMed ID: 37151542
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
