30 research outputs found

    ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files

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    Additional file 2. Recreated 3D geometry optimized structures of 29 molecules as visualized in the original program (Gauss View)

    ChemTextMiner: An open source tool kit for mining medical literature abstracts

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    Text mining involves recognizing patterns from a wealth of information hidden latent in unstructured text and deducing explicit relationships among data entities by using data mining tools. Text mining of Biomedical literature is essential for building biological network connecting genes, proteins, drugs, therapeutic categories, side effects etc. related to diseases of interest. We present an approach for textmining biomedical literature mostly in terms of not so obvious hidden relationships and build biological network applied for the textmining of important human diseases like MTB, Malaria, Alzheimer and Diabetes. The methods, tools and data used for building biological networks using a distributed computing environment previously used for ChemXtreme[1] and ChemStar[2] applications are also described

    Meet Our Editorial Board Member

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    Role of Open Source Tools and Resources in Virtual Screening for Drug Discovery

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    Predictive Methods for Organic Spectral Data Simulation

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    Nanoparticle Size and Heat Pipe Angle Impact on the Thermal Effectiveness of a Cylindrical Screen Mesh Heat Pipe

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    This study examines the effects of particle size and heat pipe angle on the thermal effectiveness of a cylindrical screen mesh heat pipe using silver nanoparticles (Ag) as the test substance. The experiment investigates three different particle sizes (30 nm, 50 nm, and 80 nm) and four different heat pipe angles (0°, 45°, 60°, and 90°) on the heat transmission characteristics of the heat pipe. The results show that the thermal conductivity of the heat pipe increased with an increase in heat pipe angle for all particle sizes, with the highest thermal conductivity attained at a 90° heat pipe angle. Furthermore, the thermal resistance of the heat pipe decreased as the particle size decreased for all heat pipe angles. The thermal conductivity measurements of the particle sizes—30, 50, and 80 nm—were 250 W/mK, 200 W/mK, and 150 W/mK, respectively. The heat transfer coefficient values for particle sizes 30 nm, 50 nm, and 80 nm were 5500 W/m2K, 4500 W/m2K, and 3500 W/m2K, respectively. The heat transfer coefficient increased with increased heat pipe angle for all particle sizes, with the highest heat transfer coefficient obtained at a 90° heat pipe angle. The addition of Ag nanoparticles at a volume concentration of 1% reduced the thermal resistance of the heat pipe, resulting in improved heat transfer performance. At a heat load of 150 W, the thermal resistance decreased from 0.016 °C/W without nanoparticles to 0.012 °C/W with 30 nm nanoparticles, 0.013 °C/W with 50 nm nanoparticles, and 0.014 °C/W with 80 nm nanoparticles. This study also found that the heat transfer coefficient increased with increased heat pipe angle for all particle sizes, with the highest heat transfer coefficient obtained at a 90° heat pipe angle
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