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A GPU-accelerated OpenCL implementation of a back-propagation artificial neural network for the creation of QSAR models for drug discovery and virtual high-throughput screening is presented. A QSAR model for HSD achieved an enrichment of 5.9 and area under the curve of 0.83 on an independent data set which signifies sufficient predictive ability for virtual high-throughput screening efforts. The speed-up...
Construction and simulation of biological pathways are crucial steps in understanding complex networks of biological elements in cells. To construct simulatable models, structures of networks and chemical reactions are collected from existing literature and the values of parameters in the model are set based on the results of biological experiments or estimated based on observed data by some computational...
In this paper, we analyse the behaviour of osteosarcoma cancer cells which are either exposed to the anticancer agent Topotecan or not exposed to any external agent. For the analyses of cell lineage data encoded from time lapse microscopy, we choose data mining tools that generate interpretable models of the data, and we address their statistical significance. We consider the mortality of unexposed...
The use of information technology on the clinical diagnosis has become a hot study issue in recent years. In this paper, based on the dynamic model of Hepatitis B Virus and patients' clinical testing data, we identify the key parameters of HBV dynamic model. With the help of this parameter identification, the patients' developing trends of Hepatitis B Virus are simulated by computer to provide some...
This paper explores a new modeling method of pharmacokinetics mathematical model. The complex human body can be regarded as a grey system based on grey system theory. The pharmacokinetics mathematical model can be established based on the blood drug concentration data, grey system theory and information re-use method. In this new method, there is no need to simplify the complex human body model for...
The ViroLab Virtual Laboratory is a collaborative platform for scientists representing multiple fields of expertise while working together on common scientific goals. This environment makes it possible to combine efforts of computer scientists, virology and epidemiology experts and experienced physicians to support future advances in HIV-related research and treatment. The paper explains the challenges...
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