Thanks to the fast improvement of the computing power and the rapid development of the computational chemistry and biology, the computer-aided drug design techniques have been successfully applied in almost every stage of the drug discovery and devel...
MOTIVATION: Predicting Drug-Drug Interaction (DDI) has become a crucial step in the drug discovery and development process, owing to the rise in the number of drugs co-administered with other drugs. Consequently, the usage of computational methods fo...
IEEE/ACM transactions on computational biology and bioinformatics
Jun 25, 2018
Selecting the right drugs for the right patients is a primary goal of precision medicine. In this article, we consider the problem of cancer drug selection in a learning-to-rank framework. We have formulated the cancer drug selection problem as to ac...
Journal of chromatography. B, Analytical technologies in the biomedical and life sciences
Jun 19, 2018
Currently, the growing demand on quick, easy and ecological sample pretreatment methods is unquestionable. Such challenge involves also approaches focusing on the analysis of pharmaceuticals and other endogenous compounds in biological matrices, term...
Text mining of scientific libraries and social media has already proven itself as a reliable tool for drug repurposing and hypothesis generation. The task of mapping a disease mention to a concept in a controlled vocabulary, typically to the standard...
Journal of chemical information and modeling
May 21, 2018
Drug metabolism is a complex procedure in the human body, including a series of enzymatically catalyzed reactions. However, it is costly and time consuming to investigate drug metabolism experimentally; computational methods are hence developed to pr...
Journal of chemical information and modeling
May 16, 2018
Prediction of compound properties from structure via quantitative structure-activity relationship and machine-learning approaches is an important computational chemistry task in small-molecule drug research. Though many such properties are dependent ...
Chemoinformatics is an established discipline focusing on extracting, processing and extrapolating meaningful data from chemical structures. With the rapid explosion of chemical 'big' data from HTS and combinatorial synthesis, machine learning has be...
Computational drug repositioning has been proven as a promising and efficient strategy for discovering new uses from existing drugs. To achieve this goal, a number of computational methods have been proposed, which are based on different data sources...