Combinatorial Chemistry & High Throughput Screening - Volume 20, Issue 10, 2017

Aims & Scope: Computational drug repositioning emerges as a new idea of drug discovery and development. Contrary to conventional routines, computational drug repositioning encompasses low risk and high safety. Some successful cases demonstrated its advantage. Therefore, a large number of computational drug repositioning approaches have been developed over the past decades. We summarized briefly these met Read More

Objective: Drug-induced liver injury (DILI) is a major cause of drug withdrawal. The chemical properties of the drug, especially drug metabolites, play key roles in DILI. Our goal is to construct a QSAR model to predict drug hepatotoxicity based on drug metabolites. Materials and Methods: 64 hepatotoxic drug metabolites and 3,339 non-hepatotoxic drug metabolites were gathered from MDL Metabolite Database. Considering t Read More

Aim and Objective: Breast cancer is one of the major causes of cancer deaths in women worldwide. Therefore, it is necessary to discover novel drugs or design effective treatments for this disease. However, the research and development of drugs by using only experimental methods is always time-consuming and expensive. With the development of computer science, some advanced computational methods can make f Read More

Aim and Objective: Cancer is one of the serious diseases that cause several human deaths every year. Up to now, we have spent lots of time and money to investigate this disease, thereby designing effective treatments. Previous studies mainly focus on studying genetic background of different subtypes of cancer and neglect another important factor, i.e. environmental factor. Carcinogenic chemical is one of the types Read More

Background: Epigallocatechin-3-gallate (EGCG) is an important pharmacological component in tea, and various effects, including anti-tumor, anti-inflammation, anti-aging, antiobesity, anti-diabetes, cardiovascular disease prevention and protection, immunoregulation, and neuroprotection, of this component have been confirmed. However, EGCG has been rarely used in clinical applications because of its poor stability and low b Read More

Background: The post-translational modifications (PTMs) on the side chains of conserved lysine (Lys) residues play important roles in myriad cellular processes, such as modification of the structures and activities of histones, protein degradation and turnover, and the regulation of DNA damage responses. To date, several computational methods have been developed to identify different PTMs on Lys residues. However, most of t Read More

Background: Dysregulated pathway identification is an important task which can gain insight into the underlying biological processes of disease. Current pathway-identification methods focus on a set of co-expression genes and single pathways and ignore the correlation between genes and pathways. Objective: This study takes into account the internal correlations not only between genes but also pathways to explore the un Read More