Detalles de la búsqueda
1.
Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
BMC Biol
; 20(1): 43, 2022 02 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-35172816
2.
Pharmacological intervention of cholesterol sulfate-mediated T cell exclusion promotes antitumor immunity.
Biochem Biophys Res Commun
; 609: 183-188, 2022 06 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-35452959
3.
New antimalarials identified by a cell-based phenotypic approach: Structure-activity relationships of 2,3,4,9-tetrahydro-1H-ß-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety.
Bioorg Med Chem
; 66: 116830, 2022 07 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-35594648
4.
Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins.
J Chem Inf Model
; 61(9): 4594-4612, 2021 09 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-34506132
5.
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method.
J Chem Inf Model
; 61(2): 777-794, 2021 02 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-33511845
6.
Interruption of Vif/Elongin C interaction: In silico and experimental elucidation of the underlying molecular mechanism of benzimidazole-based APOBEC3G stabilizers.
Bioorg Med Chem
; 28(8): 115409, 2020 04 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-32169404
7.
Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies.
Bioorg Med Chem
; 26(16): 4726-4734, 2018 09 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30121213
8.
Prediction of ligand-induced structural polymorphism of receptor interaction sites using machine learning.
J Chem Inf Model
; 53(3): 704-16, 2013 Mar 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-23351076
9.
Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit.
J Phys Chem Lett
; 14(15): 3609-3620, 2023 Apr 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-37023394
10.
Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors.
J Chem Inf Model
; 52(4): 1015-26, 2012 Apr 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-22424085
11.
Structural basis for compound C inhibition of the human AMP-activated protein kinase α2 subunit kinase domain.
Acta Crystallogr D Biol Crystallogr
; 67(Pt 5): 480-7, 2011 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-21543851
12.
A new method for induced fit docking (GENIUS) and its application to virtual screening of novel HCV NS3-4A protease inhibitors.
Bioorg Med Chem
; 19(22): 6892-905, 2011 Nov 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-21992802
13.
Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method.
J Mol Graph Model
; 99: 107599, 2020 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32348940
14.
The SKE-DOCK server and human teams based on a combined method of shape complementarity and free energy estimation.
Proteins
; 69(4): 866-72, 2007 Dec 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-17853449
15.
Fams-ace: a combined method to select the best model after remodeling all server models.
Proteins
; 69 Suppl 8: 98-107, 2007.
Artículo
en Inglés
| MEDLINE | ID: mdl-17894329
16.
Targeting Ras-Driven Cancer Cell Survival and Invasion through Selective Inhibition of DOCK1.
Cell Rep
; 19(5): 969-980, 2017 05 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-28467910
17.
FAMS complex: a fully automated homology modeling system for protein complex structures.
Med Chem
; 2(2): 191-201, 2006 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-16787367
18.
Searching for protein-protein interaction sites and docking by the methods of molecular dynamics, grid scoring, and the pairwise interaction potential of amino acid residues.
Proteins
; 60(2): 289-95, 2005 Aug 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-15981245
19.
Protein structure prediction in CASP6 using CHIMERA and FAMS.
Proteins
; 61 Suppl 7: 122-127, 2005.
Artículo
en Inglés
| MEDLINE | ID: mdl-16187353
20.
Protein structure prediction in structure based drug design.
Curr Med Chem
; 11(5): 551-8, 2004 Mar.
Artículo
en Inglés
| MEDLINE | ID: mdl-15032603