Zengrui Wu
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View article: Dynamic Allocation of C-V2X Communication Resources Based on Graph Attention Network and Deep Reinforcement Learning
Dynamic Allocation of C-V2X Communication Resources Based on Graph Attention Network and Deep Reinforcement Learning Open
Vehicle-to-vehicle (V2V) and vehicle-to-network (V2N) are two communication types in intelligent transport systems (ITSs) that can share spectrum through in-band overlay. V2V primarily ensures traffic safety, while V2N focuses on entertain…
View article: AptaDB: a comprehensive database integrating aptamer–target interactions
AptaDB: a comprehensive database integrating aptamer–target interactions Open
Aptamers have emerged as research hotspots of the next generation due to excellent performance benefits and application potentials in pharmacology, medicine, and analytical chemistry. Despite the numerous aptamer investigations, the lack o…
View article: In Silico discovery of aptamers with an enhanced library design strategy
In Silico discovery of aptamers with an enhanced library design strategy Open
View article: Identification of vital chemical information via visualization of graph neural networks
Identification of vital chemical information via visualization of graph neural networks Open
Qualitative or quantitative prediction models of structure–activity relationships based on graph neural networks (GNNs) are prevalent in drug discovery applications and commonly have excellently predictive power. However, the network infor…
View article: Prediction of anti-inflammatory peptides by a sequence-based stacking ensemble model named AIPStack
Prediction of anti-inflammatory peptides by a sequence-based stacking ensemble model named AIPStack Open
View article: In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network
In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network Open
UDP-glucuronosyltransferases (UGTs) have gained increasing attention as they play important roles in the phase II metabolism of drugs. Due to the time-consuming process and high cost of experimental approaches to identify the metabolic fat…
View article: Investigation of the mechanism of Shen Qi Wan prescription in the treatment of T2DM via network pharmacology and molecular docking
Investigation of the mechanism of Shen Qi Wan prescription in the treatment of T2DM via network pharmacology and molecular docking Open
View article: In silico prediction of potential drug‐induced nephrotoxicity with machine learning methods
In silico prediction of potential drug‐induced nephrotoxicity with machine learning methods Open
In recent years, drug‐induced nephrotoxicity has been one of the main reasons for the failure of drug development. Early prediction of the nephrotoxicity for drug candidates is critical to the success of clinical trials. Therefore, it is v…
View article: A multitask GNN-based interpretable model for discovery of selective JAK inhibitors
A multitask GNN-based interpretable model for discovery of selective JAK inhibitors Open
The Janus kinase (JAK) family plays a pivotal role in most cytokine-mediated inflammatory and autoimmune responses via JAK/STAT signaling, and administration of JAK inhibitors is a promising therapeutic strategy for several diseases includ…
View article: MPSM-DTI: prediction of drug–target interaction <i>via</i> machine learning based on the chemical structure and protein sequence
MPSM-DTI: prediction of drug–target interaction <i>via</i> machine learning based on the chemical structure and protein sequence Open
MPSM-DTI was developed for prediction of DTIs using chemical structures and protein sequences as features. Compared with other methods, MPSM-DTI reached considerable accuracy and addressed the dilemma of DTI prediction for brand new protei…
View article: wSDTNBI: a novel network-based inference method for virtual screening
wSDTNBI: a novel network-based inference method for virtual screening Open
We developed a novel network-based method named wSDTNBI for the prediction of drug–target interactions, and applied it in the discovery of inverse agonists for retinoid-related orphan receptor γt.
View article: Development of a Multi-Target Strategy for the Treatment of Vitiligo via Machine Learning and Network Analysis Methods
Development of a Multi-Target Strategy for the Treatment of Vitiligo via Machine Learning and Network Analysis Methods Open
Vitiligo is a complex disorder characterized by the loss of pigment in the skin. The current therapeutic strategies are limited. The identification of novel drug targets and candidates is highly challenging for vitiligo. Here we proposed a…
View article: Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches
Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches Open
View article: Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches
Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches Open
Background: The traditional Chinese medicine Huangqi decoction (HQD) consists of Radix Astragali and Radix Glycyrrhizae in a ratio of 6 : 1, which has been used for the treatment of liver fibrosis. In this study, we tried to elucidate its …
View article: Additional file 1 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches
Additional file 1 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches Open
Additional file 1. Table S1. The information of 68 compounds.
View article: Additional file 3 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches
Additional file 3 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches Open
Additional file 3. Table S3. The glide gscores of 29 PCTIs.
View article: Additional file 2 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches
Additional file 2 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches Open
Additional file 2. Table S2. Known and predicted component-target interactions.
View article: Additional file 4 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches
Additional file 4 of Insights into the molecular mechanisms of Huangqi decoction on liver fibrosis via computational systems pharmacology approaches Open
Additional file 4. Table S4. The glide gscores of cross docking.
View article: Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
View article: Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
Background: Arnebia euchroma (A. euchroma), a traditional Chinese medicine (TCM) for the treatment of blood diseases. In recent years, more and more researches have been conducted on the anti-tumor effect of shikonin and its derivatives, t…
View article: Development of Novel <i>N</i>-hydroxypyridone Derivatives as Potential Anti-Ischemic Stroke Agents
Development of Novel <i>N</i>-hydroxypyridone Derivatives as Potential Anti-Ischemic Stroke Agents Open
Our previous study had identified ciclopirox (CPX) as a promising lead compound for treatment of ischemic stroke. To find better neuroprotective agents, a series of N-hydroxypyridone derivatives based on CPX were designed, synthesiz…
View article: Additional file 6 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Additional file 6 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
Additional file 6. Table S4. Weighted component-important target interactions.
View article: Additional file 7 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Additional file 7 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
Additional file 7. Table S5. 34 KEGG pathways.
View article: Additional file 4 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Additional file 4 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
Additional file 4. Table S2. Known and predicted component-target interactions.
View article: Additional file 3 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Additional file 3 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
Additional file 3 Table S1. Components of A. euchroma and content score.
View article: Additional file 8 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Additional file 8 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
Additional file 8. Table S6. Docking scores of 16 pairs of PCTIs.
View article: Additional file 5 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach
Additional file 5 of Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach Open
Additional file 5. Table S3. Eight central attributes of targets.
View article: Insights into the antineoplastic mechanism of <i><b>Chelidonium majus</b></i> via systems pharmacology approach
Insights into the antineoplastic mechanism of <i><b>Chelidonium majus</b></i> via systems pharmacology approach Open
Background The antineoplastic activity of Chelidonium majus has been reported, but its mechanism of action (MoA) is unsuspected. The emerging theory of systems pharmacology may be a useful approach to analyze the complicated MoA of this mu…
View article: Network-Based Methods for Prediction of Drug-Target Interactions
Network-Based Methods for Prediction of Drug-Target Interactions Open
Drug-target interaction (DTI) is the basis of drug discovery. However, it is time-consuming and costly to determine DTIs experimentally. Over the past decade, various computational methods were proposed to predict potential DTIs with high …
View article: A Computational Systems Pharmacology Approach to Investigate Molecular Mechanisms of Herbal Formula Tian-Ma-Gou-Teng-Yin for Treatment of Alzheimer’s Disease
A Computational Systems Pharmacology Approach to Investigate Molecular Mechanisms of Herbal Formula Tian-Ma-Gou-Teng-Yin for Treatment of Alzheimer’s Disease Open
Traditional Chinese medicine (TCM) is typically prescribed as formula to treat certain symptoms. A TCM formula contains hundreds of chemical components, which makes it complicated to elucidate the molecular mechanisms of TCM. Here, we prop…