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This paper presents a computational approach to HIV Drug discovery using rough set based rule induction. Since conventional drug discovery is a time consuming process in which drugs are discovered either by chance or by screening the natural products, alternative methods were required to hasten the process in order to abridge the demand and supply gap. Chemoinformatics, providing novel methodologies...
Similarity search in chemical structure databases is an important problem with many applications in chemical genomics, drug design, and efficient chemical probe screening among others. It is widely believed that structure based methods provide an efficient way to do the query. Recently various graph kernel functions have been designed to capture the intrinsic similarity of graphs. Though successful...
In March and April 2009, an outbreak of H1N1 influenza in Mexico led to hundreds of confirmed cases and a number of deaths. The worldwide spread of H1N1 had attracted everyone's attention and arisen an overwhelm fear. Up to now, there is still an urgent need in the solution for ending this light. In this study, a QSAR model of neuraminidase (NA) type 1 (N1) provides an access. The pharmacophore map...
Counterfeit pharmaceutical products pose a serious public health problem. It is thus important not only to detect them, but also to identify their composition and assess the risk for the patient. Identifying the spectral signatures of the pure compounds present in a (maybe counterfeit) tablet of unknown origin is clearly a hyperspectral unmixing problem. In fact, under a linear mixing model, the hyperspectral...
We focus on extracting rules from a trained FAMR model. The FAMR is a fuzzy ARTMAP (FAM) incremental learning system used for classification, probability estimation, and function approximation. The set of rules generated is post-processed in order to improve its generalization capability. Our method is suitable for small training sets. We compare our method with another neuro-fuzzy algorithm, and...
MAPK cell signal transduction pathways determine the survival of the cells. If one can control this pathways, and then they will prohibit the proliferation of the cancer cells. Furthermore, they will heal the cancer smoothly. In order to attain this goal, we use lots of drugs to interact with MEK1 in MAPK, by using computer aided drug design to analyze the ligand activity of proteins in MEK1.
Workflow management system is widely accepted and used in the wide area network environment, especially in the e-science application scenarios, to coordinate the operation of different functional components and to provide more powerful functions. The error-prone nature of the wide area network environment makes the fault-tolerance requirements of workflow management become more and more urgent. In...
One of the most well known successes of Inductive Logic Programming (ILP) is on Structure-Activity Relationship (SAR) problems. In such problems, ILP has proved several times to be capable of constructing expert comprehensible models that help to explain the activity of chemical compounds based on their structure and properties. However, despite its successes on SAR problems, ILP has severe scalability...
The aim of this study was to use artificial neural networks (ANNs) in the attempt to the identification of model drug release mechanisms from hydrodynamically-balanced systems (HBS). As model drug used was ketoprofen (KT) nonsteroid anti-inflammatory drug. The matrices of HBS were formulated with use of hydrophilic polymers, derivatives of cellulose, carrageens and alginates. Cheminformatics software...
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