Results 41 to 50 of about 46,324 (245)
Grid box parameters for AutoDock in the molecular docking analysis.
, 2021 Grid box parameters for AutoDock in the molecular docking analysis.
Marcus Baumann (670318) +7 more
core +1 more source
Vina-GPU 2.0：further accelerating AutoDock Vina and its derivatives with GPUs [PDF]
, 2022 Modern drug discovery typically faces large virtual screens from huge compound databases where multiple docking tools are involved for meeting various real scenes or improving the precision of virtual screens.
Haifeng, Hu +6 more
core +1 more source
Malformin A1–mediated cytotoxicity in ovarian cancer cells occurs through pyroptosis and autophagy
FEBS Open Bio, EarlyView.This study investigated the effects of the natural compound Malformin A1 (MA1) on the cytoskeleton that regulates cell proliferation and migration. Disruption of the cytoskeleton can impair these processes and promote cancer cell death. MA1 disrupted cytoskeletal organization, induced DNA damage, inflammation, activated autophagy, and pyroptosis ...
Nada Abdullah Hassan +11 more
wiley +1 more source
FEBS Open Bio, EarlyView.Biophysical characterisation shows that NanX, a membrane transport protein from the major facilitator superfamily (MFS), forms both monomers and dimers after purification. AlphaFold modelling and substrate docking provide information on residues likely involved in substrate recognition for NanX and another MFS member, NanT.
Michael C. Newton‐Vesty +13 more
wiley +1 more source
Advanced Materials, EarlyView.Lignin‐mimicking protein methylation can enhance the efficacy and mitigate the toxicity of the classic FOLFOX chemotherapy regimen. ABSTRACT FOLFOX has served as the standard chemotherapy regimen for advanced stages, specifically in the treatment of pancreatic, colorectal, and bladder cancers.
Shiyao Song +14 more
wiley +1 more source
A new schrodinger-pymol plugin for multiple dlg file parser and autodock vina output file parser
, 2022 This is a schrodinger-pymol plugin.Install this plugin like anyother plugin in pymol. This pugin is platform independent and works on windows, linux all distros, and mac.
Karthikeyan Lakshmanan
core +1 more source
Advanced Materials, EarlyView.A wearable electrochemical microneedle patch integrates Prussian Blue redox transduction with molecularly imprinted polymer recognition for reagent‐free sampling and detection of thrombo‐inflammatory biomarkers in dermal interstitial fluid. The platform tracks thrombin and inflammatory cytokines with sensitive in vitro, ex vivo, and in vivo performance,
Mahmoud Ayman Saleh +11 more
wiley +1 more source
Deep Contrastive Learning for High‐Throughput Prediction of Drug Resistance Mutations from Sequences
Advanced Science, EarlyView.This study presents DeepMutDTA, a deep learning framework aimed at predicting mutation‐induced changes in protein‐drug interactions and prioritizing variants potentially linked to drug resistance. Trained on large‐scale data, it incorporates SimSiam‐MuTF, a label‐aware contrastive fine‐tuning strategy that encourages separation between WT and MT ...
Xiaowen Hu +7 more
wiley +1 more source
Infectious Diseases of Poverty, 2020 Background The outbreak of coronavirus disease 2019 (COVID-19) has caused a public catastrophe and global concern. The main symptoms of COVID-19 are fever, cough, myalgia, fatigue and lower respiratory tract infection signs.
Xue-Yan Zhang +6 more
doaj +1 more source
Advanced Science, EarlyView.This study uncovers hierarchical coordination between K11 lactylation and S199 phosphorylation of CKB in cerebral ischemia‐reperfusion injury. Such dual modifications potentiate CKB enzymatic function, remodel energy metabolism, alleviate oxidative stress and neuronal damage, and represent a viable therapeutic target for stroke treatment.
Chao Duan +17 more
wiley +1 more source