Combinatorial Chemistry & High Throughput Screening - Volume 19, Issue 2, 2016

Lung cancer, characterized by uncontrolled cell growth in tissues of the lung, is one of the leading causes of cancer mortality worldwide. Many etiologic factors for lung cancer tumorigenesis have been identified to date, such as smoking and exposure to radon, cooking fumes and asbestos. Atmospheric pollution has become increasingly heavy in China in recent years. Accordingly, greater numbers of people are paying atten Read More

Identification of potential druggable targets utilizing protein-protein interactions network (PPIN) has been emerging as a hotspot in drug discovery and development research. However, it remains unclear whether the currently used PPIN topological properties are enough to discriminate the drug targets from non-drug targets. In this study, three-step classification models using different network topological properties were de Read More

It is crucial to identify the molecular targets of a compound during the course of the new drug discovery and drug development. Due to the complexity of biological systems, finding drug targets by biological experiments is very tedious and expensive. In the paper, we used chemicalchemical interactions in the STITCH database to construct a network of drug-drug association. Based on the network, a learnin Read More

Drug-target interaction is an important topic in drug discovery and drug repositioning. KEGG database offers a drug annotation and classification using a target-based classification system. In this study, we gave an investigation on five target-based classes: (I) G protein-coupled receptors; (II) Nuclear receptors; (III) Ion channels; (IV) Enzymes; (V) Pathogens, using molecular descriptors to represent each drug compound. Two p Read More

A metabolic pathway is a series of biological processes providing necessary molecules and energies for an organism, which could be essential to the lives of the living organisms. Most metabolic pathways require the involvement of compounds and given a compound it is helpful to know what types of metabolic pathways the compound participates in. In this study, compounds are first represented by molecular fragments whic Read More

Most essential functions are associated with various protein–protein interactions, particularly the cytokine–receptor interaction. Knowledge of the heterogeneous network of cytokine– receptor interactions provides insights into various human physiological functions. However, only a few studies are focused on the computational prediction of these interactions. In this study, we propose a novel machine-learning-based method for Read More

In the present study, molecular descriptors and physicochemical properties were used to encode drug molecules. Based on this molecular representation method, Random forest was applied to construct a drug-drug combination network. After feature selection, an optimal features subset was built, which described the main factors of drugs in our prediction. As a result, the selected features can be clustered into thr Read More

The functional screening of compounds is an important topic in chemistry and biomedicine that can uncover the essential properties of compounds and provide information concerning their correct use. In this study, we investigated the bioactive compounds reported in Selleckchem, which were assigned to 22 pathways. A computational method was proposed to identify the pathways of the bioactive compounds. Unlike most exist Read More

The order of reaction, especially in 1,3-dipolar cycloadditions directly affects the products' stereo selectivity. Due to this fact that a wide range of heterocyclic rings of natural products and biologically active molecules are synthesizing via this valuable procedure, understanding about the order of this reaction is so useful in designing the synthesis of different types of heterocyclic species. Therefore, the order of 1, 3-dipolar react Read More