Detalles de la búsqueda
1.
Consensus Prediction of Human Gut Microbiota-Mediated Metabolism Susceptibility for Small Molecules by Machine Learning, Structural Alerts, and Dietary Compounds-Based Average Similarity Methods.
J Chem Inf Model
; 62(4): 1078-1099, 2022 02 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-35156807
2.
Quantitative Prediction of Hemolytic Toxicity for Small Molecules and Their Potential Hemolytic Fragments by Machine Learning and Recursive Fragmentation Methods.
J Chem Inf Model
; 60(6): 3231-3245, 2020 06 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-32364718
3.
Prediction of Hemolytic Toxicity for Saponins by Machine-Learning Methods.
Chem Res Toxicol
; 32(6): 1014-1026, 2019 06 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-30915843
4.
Computational Prediction of a New ADMET Endpoint for Small Molecules: Anticommensal Effect on Human Gut Microbiota.
J Chem Inf Model
; 59(3): 1215-1220, 2019 03 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-30352151
5.
Synthesis, biological evaluation, and molecular docking study of novel allyl-retrochalcones as a new class of protein tyrosine phosphatase 1B inhibitors.
Bioorg Med Chem
; 27(6): 963-977, 2019 03 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-30737132
6.
Osthole Protects against Acute Lung Injury by Suppressing NF-κB-Dependent Inflammation.
Mediators Inflamm
; 2018: 4934592, 2018.
Artículo
en Inglés
| MEDLINE | ID: mdl-30057486
7.
Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength.
J Chem Inf Model
; 57(7): 1535-1547, 2017 07 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-28570819
8.
Electron affinity of tricyclic, bicyclic, and monocyclic compounds containing cyanoenones correlates with their potency as inducers of a cytoprotective enzyme.
Bioorg Med Chem Lett
; 26(17): 4345-9, 2016 09 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-27460172
9.
VFFDT: A New Software for Preparing AMBER Force Field Parameters for Metal-Containing Molecular Systems.
J Chem Inf Model
; 56(4): 811-8, 2016 04 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-26998926
10.
Pharmacokinetics and pharmacodynamics of orally administered acetylenic tricyclic bis(cyanoenone), a highly potent Nrf2 activator with a reversible covalent mode of action.
Biochem Biophys Res Commun
; 465(3): 402-7, 2015 Sep 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-26265043
11.
Synthesis of (13) C2 (15) N2 -labeled anti-inflammatory and cytoprotective tricyclic bis(cyanoenone) ([(13) C2 (15) N2 ]-TBE-31) as an internal standard for quantification by stable isotope dilution LC-MS method.
J Labelled Comp Radiopharm
; 57(10): 606-10, 2014 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-25196444
12.
Demethylzeylasteral exerts potent efficacy against non-small-cell lung cancer via the P53 signaling pathway.
Transl Oncol
; 46: 101989, 2024 May 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-38781861
13.
Tethered spectroscopic probes estimate dynamic distances with subnanometer resolution in voltage-dependent potassium channels.
Biophys J
; 105(12): 2724-32, 2013 Dec 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-24359744
14.
Synthesis and biological evaluation of biotin conjugates of (±)-(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydro-phenanthrene-2,6-dicarbonitrile, an activator of the Keap1/Nrf2/ARE pathway, for the isolation of its protein targets.
Bioorg Med Chem Lett
; 23(20): 5540-3, 2013 Oct 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-24018193
15.
Catalytic enantioselective halolactonization of enynes and alkenes.
Chemistry
; 18(23): 7296-305, 2012 Jun 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-22549978
16.
(±)-(4bS,8aR,10aS)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octa-hydro-phenanthrene-2,6-dicarbonitrile.
Acta Crystallogr Sect E Struct Rep Online
; 68(Pt 11): o3095-6, 2012 Nov 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-23284424
17.
e-Graphene: A Computational Platform for the Prediction of Graphene-Based Drug Delivery System by Quantum Genetic Algorithm and Cascade Protocol.
Front Chem
; 9: 664355, 2021.
Artículo
en Inglés
| MEDLINE | ID: mdl-34026728
18.
Enantioselective bromolactonization of conjugated (Z)-enynes.
J Am Chem Soc
; 132(11): 3664-5, 2010 Mar 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-20192183
19.
In Silico Prediction of Hemolytic Toxicity on the Human Erythrocytes for Small Molecules by Machine-Learning and Genetic Algorithm.
J Med Chem
; 63(12): 6499-6512, 2020 06 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-31282671
20.
e-Sweet: A Machine-Learning Based Platform for the Prediction of Sweetener and Its Relative Sweetness.
Front Chem
; 7: 35, 2019.
Artículo
en Inglés
| MEDLINE | ID: mdl-30761295