Disease-related compound identification based on deeping learning method.

Acute lung injury (ALI) is a serious respiratory disease, which can lead to acute respiratory failure or death. It is closely related to the pathogenesis of New Coronavirus pneumonia (COVID-19). Many researches showed that traditional Chinese medicine (TCM) had a good effect on its intervention, and network pharmacology could play a very important role. In order to construct "disease-gene-target-drug" interaction network more accurately, deep learning algorithm is utilized in this paper. Two ALI-related target genes (REAL and SATA3) are considered, and the active and inactive compounds of the two corresponding target genes are collected as training data, respectively. Molecular descriptors and molecular fingerprints are utilized to characterize each compound. Forest graph embedded deep feed forward network (forgeNet) is proposed to train. The experimental results show that forgeNet performs better than support vector machines (SVM), random forest (RF), logical regression (LR), Naive Bayes (NB), XGBoost, LightGBM and gcForest. forgeNet could identify 19 compounds in Erhuang decoction (EhD) and Dexamethasone (DXMS) more accurately.

Disease-Ligand Identification Based on Flexible Neural Tree.

In order to screen the disease-related compounds of a traditional Chinese medicine prescription in network pharmacology research accurately, a new virtual screening method based on flexible neural tree (FNT) model, hybrid evolutionary method and negative sample selection algorithm is proposed. A novel hybrid evolutionary algorithm based on the Grammar-guided genetic programming and salp swarm algorithm is proposed to infer the optimal FNT. According to hypertension, diabetes, and Corona Virus Disease 2019, disease-related compounds are collected from the up-to-date literatures. The unrelated compounds are chosen by negative sample selection algorithm. ECFP6, MACCS, Macrocycle, and RDKit are utilized to numerically characterize the chemical structure of each compound collected, respectively. The experiment results show that our proposed method performs better than classical classifiers [Support Vector Machine (SVM), random forest (RF), AdaBoost, decision tree (DT), Gradient Boosting Decision Tree (GBDT), KNN, logic regression (LR), and Naive Bayes (NB)], up-to-date classifier (gcForest), and deep learning method (forgeNet) in terms of AUC, ROC, TPR, FPR, Precision, Specificity, and F1. MACCS method is suitable for the maximum number of classifiers. All methods perform poorly with ECFP6 molecular descriptor.

Analyzing knowledge entities about COVID-19 using entitymetrics.

COVID-19 cases have surpassed the 109 + million markers, with deaths tallying up to 2.4 million. Tens of thousands of papers regarding COVID-19 have been published along with countless bibliometric analyses done on COVID-19 literature. Despite this, none of the analyses have focused on domain entities occurring in scientific publications. However, analysis of these bio-entities and the relations among them, a strategy called entity metrics, could offer more insights into knowledge usage and diffusion in specific cases. Thus, this paper presents an entitymetric analysis on COVID-19 literature. We construct an entity-entity co-occurrence network and employ network indicators to analyze the extracted entities. We find that ACE-2 and C-reactive protein are two very important genes and that lopinavir and ritonavir are two very important chemicals, regardless of the results from either ranking.