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Article
Open AccessA nomogram for predicting sepsis-associated delirium: a retrospective study in MIMIC III
To develop a nomogram for predicting the occurrence of sepsis-associated delirium (SAD).
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Article
Open AccessChemical constituents of industrial hemp roots and their anti-inflammatory activities
Although the chemical constituents of the aerial parts of Cannabis have been extensively studied, phytochemicals of Cannabis roots are not well characterized. Herein, we investigated the chemical constituents of ...
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Article
Open AccessIdentification of a binding site on soluble RANKL that can be targeted to inhibit soluble RANK-RANKL interactions and treat osteoporosis
One of the major challenges for discovering protein-protein interaction inhibitors is identifying selective and druggable binding sites at the protein surface. Here, we report an approach to identify a small m...
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Article
Big data analytics-based traffic flow forecasting using inductive spatial-temporal network
Traffic flow forecasting is crucial for urban traffic management, which alleviates traffic congestion. However, one inherent feature of urban traffic is it’s instability, making it difficult to accurately fore...
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Article
Open AccessLateral rectus muscle differentiation potential in paralytic esotropia patients
Recently, we found that maximal medial rectus recession and lateral rectus resection in patients with complete lateral rectus paralysis resulted in a partial restoration of abduction. In an attempt to understa...
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Article
Open AccessAuthor Correction: Inhibitory mechanism of reveromycin A at the tRNA binding site of a class I synthetase
A Correction to this paper has been published: https://doi.org/10.1038/s41467-021-22942-2
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Article
Open AccessInhibitory mechanism of reveromycin A at the tRNA binding site of a class I synthetase
The polyketide natural product reveromycin A (RM-A) exhibits antifungal, anticancer, anti-bone metastasis, anti-periodontitis and anti-osteoporosis activities by selectively inhibiting eukaryotic cytoplasmic i...
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Article
Open AccessQBMG: quasi-biogenic molecule generator with deep recurrent neural network
Biogenic compounds are important materials for drug discovery and chemical biology. In this work, we report a quasi-biogenic molecule generator (QBMG) to compose virtual quasi-biogenic compound libraries by me...
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Article
Subcritical n-hexane/isopropanol extraction of lipid from wet microalgal pastes of Scenedesmus obliquus
Subcritical co-solvents of n-hexane/isopropanol were primarily utilized to extract lipid from wet microalgal pastes of Scenedesmus obliquus. The effects of key operational parameters were investigated, and the op...
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Article
Discovering new PI3Kα inhibitors with a strategy of combining ligand-based and structure-based virtual screening
PI3Kα is a promising drug target for cancer chemotherapy. In this paper, we report a strategy of combing ligand-based and structure-based virtual screening to identify new PI3Kα inhibitors. First, naïve Bayesi...
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Article
Open AccessMembrane binding of the insertion sequence of Proteus vulgaris L-amino acid deaminase stabilizes protein structure and increases catalytic activity
Proteus vulgaris L-amino acid deaminase (pvLAAD) belongs to a class of bacterial membrane-bound LAADs mainly express in genus Proteus, Providencia and Morganella. These LAADs employ a non...
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Article
Cosmetic applications of glucitol-core containing gallotannins from a proprietary phenolic-enriched red maple (Acer rubrum) leaves extract: inhibition of melanogenesis via down-regulation of tyrosinase and melanogenic gene expression in B16F10 melanoma cells
The red maple (Acer rubrum) is a rich source of phenolic compounds which possess galloyl groups attached to different positions of a 1,5-anhydro-d-glucitol core. While these glucitol-core containing gallotannins ...
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Article
Predicting DPP-IV inhibitors with machine learning approaches
Dipeptidyl peptidase IV (DPP-IV) is a promising Type 2 diabetes mellitus (T2DM) drug target. DPP-IV inhibitors prolong the action of glucagon-like peptide-1 (GLP-1) and gastric inhibitory peptide (GIP), improv...
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Article
Open AccessDiscovering new mTOR inhibitors for cancer treatment through virtual screening methods and in vitro assays
Mammalian target of rapamycin (mTOR) is an attractive target for new anticancer drug development. We recently developed in silico models to distinguish mTOR inhibitors and non-inhibitors. In this study, we develo...
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Article
Predicting dual-targeting anti-influenza agents using multi-models
Influenza is an acute respiratory infectious disease caused by influenza viruses. Its subtype can be distinguished based on the antigenicity of two surface glycoproteins, hemagglutinin (HA) and neuraminidase (...
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Article
LBVS: an online platform for ligand-based virtual screening using publicly accessible databases
Abundant data on compound bioactivity and publicly accessible chemical databases increase opportunities for ligand-based drug discovery. In order to make full use of the data, an online platform for ligand-bas...
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Article
An in silico protocol for identifying mTOR inhibitors from natural products
The mammalian target of rapamycin (mTOR) is an anti-cancer target. In this study, we propose an in silico protocol for identifying mTOR inhibitors from the ZINC natural product database. First, a three-dimensi...
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Article
ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability
Predicting compound chemical stability is important because unstable compounds can lead to either false positive or to false negative conclusions in bioassays. Experimental data (COMDECOM) measured from DMSO/H2O ...
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Article
Predicting hiCE inhibitors based upon pharmacophore models derived from the receptor and its ligands
Human intestinal carboxyl esterase (hiCE) is a drug target for ameliorating irinotecan-induced diarrhea. By reducing irinotecan-induced diarrhea, hiCE inhibitors can improve the anti-cancer efficacy of irinote...
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Article
Salvianolic acid A, a polyphenolic derivative from Salvia miltiorrhiza bunge, as a multifunctional agent for the treatment of Alzheimer’s disease
The effects of Salvianolic acid A (Sal A) on the treatment of Alzheimer’s disease (AD) were investigated. Sal A significantly inhibits amyloid beta \((\text{ A }\beta )\) ...
