Detalhe da pesquisa
1.
Study of andrographolide bioactivity against Pseudomonas aeruginosa based on computational methodology and biochemical analysis.
Front Chem;
12: 1388545, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-38680458
2.
Effects of Indocyanine Green (ICG) Imaging-Assisted Cholecystectomy on Intraoperative and Postoperative Complications: A meta-Analysis.
Surg Innov;
: 15533506241246335, 2024 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-38656291
3.
Revealing the Interaction Mechanism between Mycobacterium tuberculosis GyrB and Novobiocin, SPR719 through Binding Thermodynamics and Dissociation Kinetics Analysis.
Int J Mol Sci;
25(7)2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38612573
4.
Multiscale calculations reveal new insights into the reaction mechanism between KRASG12C and α, ß-unsaturated carbonyl of covalent inhibitors.
Comput Struct Biotechnol J;
23: 1408-1417, 2024 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-38616962
5.
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios.
J Chem Inf Model;
64(9): 3630-3639, 2024 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38630855
6.
TRIM5 as a promising diagnostic biomarker of hepatocellular carcinoma: integrated analysis and experimental validation.
Funct Integr Genomics;
24(2): 63, 2024 Mar 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38517555
7.
Molecular mechanism of the one-component regulator RccR on bacterial metabolism and virulence.
Nucleic Acids Res;
52(6): 3433-3449, 2024 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38477394
8.
Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning.
Research (Wash D C);
7: 0292, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-38213662
9.
Experiment and molecular dynamics simulations reveal proanthocyanidin B2 and B3 can inhibit prion aggregation by different mechanisms.
J Biomol Struct Dyn;
42(5): 2424-2436, 2024 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-37144732
10.
Causal associations between gut microbiota and primary biliary cholangitis: a bidirectional two-sample Mendelian randomization study.
Front Microbiol;
14: 1273024, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-38033598
11.
Identification of Aggregation Mechanism of Acetylated PHF6* and PHF6 Tau Peptides Based on Molecular Dynamics Simulations and Markov State Modeling.
ACS Chem Neurosci;
14(21): 3959-3971, 2023 11 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37830541
12.
CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules.
J Chem Inf Model;
63(20): 6169-6176, 2023 10 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37820365
13.
Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center.
Research (Wash D C);
6: 0231, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37849643
14.
Artificial intelligence methods in kinase target profiling: Advances and challenges.
Drug Discov Today;
28(11): 103796, 2023 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-37805065
15.
Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets.
J Chem Inf Model;
63(21): 6525-6536, 2023 11 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37883143
16.
Biological Evaluation of 8-Methoxy-2,5-dimethyl-5H-indolo[2,3-b] Quinoline as a Potential Antitumor Agent via PI3K/AKT/mTOR Signaling.
Int J Mol Sci;
24(20)2023 Oct 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-37894822
17.
Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays.
J Comput Aided Mol Des;
37(12): 695-706, 2023 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37642861
18.
MpbPPI: a multi-task pre-training-based equivariant approach for the prediction of the effect of amino acid mutations on protein-protein interactions.
Brief Bioinform;
24(5)2023 09 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37651610
19.
HF-DDI: Predicting Drug-Drug Interaction Events Based on Multimodal Hybrid Fusion.
J Comput Biol;
30(9): 961-971, 2023 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37594774
20.
Unveiling the Selectivity Mechanism of Type-I LRRK2 Inhibitors by Computational Methods: Insights from Binding Thermodynamics and Kinetics Simulation.
ACS Chem Neurosci;
14(18): 3472-3486, 2023 09 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37647597