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1.
Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction.
Brief Bioinform
; 22(5)2021 09 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-33758923
2.
In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor.
Brief Bioinform
; 22(6)2021 11 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-34013346
3.
Phosphorylation at Ser289 Enhances the Oligomerization of Tau Repeat R2.
J Chem Inf Model
; 63(4): 1351-1361, 2023 02 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-36786552
4.
In Silico Screening of Natural Flavonoids against 3-Chymotrypsin-like Protease of SARS-CoV-2 Using Machine Learning and Molecular Modeling.
Molecules
; 28(24)2023 Dec 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-38138524
5.
In silico binding affinity prediction for metabotropic glutamate receptors using both endpoint free energy methods and a machine learning-based scoring function.
Phys Chem Chem Phys
; 24(30): 18291-18305, 2022 Aug 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-35880533
6.
A multiple-step in silico screening protocol to identify allosteric inhibitors of Spike-hACE2 binding.
Phys Chem Chem Phys
; 24(7): 4305-4316, 2022 Feb 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-35107459
7.
Anti-inflammatory effects of Aureusidin in LPS-stimulated RAW264.7 macrophages via suppressing NF-κB and activating ROS- and MAPKs-dependent Nrf2/HO-1 signaling pathways.
Toxicol Appl Pharmacol
; 387: 114846, 2020 01 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-31790703
8.
Comparison and summary of in silico prediction tools for CYP450-mediated drug metabolism.
Drug Discov Today
; 28(10): 103728, 2023 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-37517604
9.
Physiologically-Based Pharmacokinetics Modeling for Hydroxychloroquine as a Treatment for Malaria and Optimized Dosing Regimens for Different Populations.
J Pers Med
; 12(5)2022 May 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-35629219
10.
In Silico Prediction of Pharmacokinetic Profile for Human Oral Drug Candidates Which Lack Clinical Pharmacokinetic Experiment Data.
Eur J Drug Metab Pharmacokinet
; 47(3): 403-417, 2022 May.
Artículo
en Inglés
| MEDLINE | ID: mdl-35171461
11.
Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities.
J Cheminform
; 13(1): 11, 2021 Feb 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-33588902
12.
Gambogic acid induces heme oxygenase-1 through Nrf2 signaling pathway and inhibits NF-κB and MAPK activation to reduce inflammation in LPS-activated RAW264.7 cells.
Biomed Pharmacother
; 109: 555-562, 2019 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-30399591
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