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  1. CAFCW 122 Fusion of Structure Based Deep Learning to Accelerate Molecular Docking Predictions

    09 Dec 2019 | Contributor(s): Derek Jones

    Modeling interactions with biological targets is a necessary step to begin reasoning about the therapeutic potential of a novel molecule in the drug discovery process. Molecular docking aids drug discovery researchers by searching over potential binding ‘poses’ of a drug molecule,...

  2. CAFCW 104 Deep Kernel Learning for Information Extraction from Cancer Pathology Reports

    09 Dec 2019 | Contributor(s): Devanshu Agrawal, Abhishek Dubey, Georgia Tourassi, Jacob Hinkle

    Cancer pathology reports comprise a rich source of data for surveilling cancer incidents and tracking cancer trends across the United States. Cancer registries manually extract key pieces of information from these reports including tumor site, histology, laterality, behavior, grade, and...

  3. CAFCW 105 Acceleration of Hyperparameter Optimization via Task Parallelism for Information Extraction from Cancer Pathology Reports

    09 Dec 2019 | Contributor(s): John Gounley, Hong-Jun Yoon

    Recent advances in high-performance computing systems for artificial intelligence enable large-scale training of information extraction models from free-form natural language texts. The development of these models is essential to the cancer surveillance research and automation. In this study, we...

  4. CAFCW 120 Integrating High-Performance Simulations and Learning toward Improved Cancer Therapy

    09 Dec 2019 | Contributor(s): Austin Clyde, Dave Wright, Shantenu Jha

    We develop a novel deep learning workflow to effectively combine expensive but accurate molecular dynamics (MD) based BFE calculations with fast machine learning models to predict the affinity of compounds. In this approach, candidates are sampled from a large billion-compound synthetically...

  5. CAFCW 113 Digital Twins for Predictive Cancer Care: an HPC-Enabled Community Initiative

    09 Dec 2019 | Contributor(s): Emily Greenspan, Carolyn Lauzon, Amy Gryshuk, Jonathan Ozik, Nicholson Collier, Tanveer Syeda-Mahmood, Ilya Shmulevich, Tina Hernandez-Boussard, Paul Macklin

    Cancer is a complex multiscale dynamical systems problem with interactions between the tumor and host at the molecular, cellular, tissue, and organism levels. Moreover, treatment occurs within a larger dynamical system that couples clinical care teams, hospital systems, industry, and government...

  6. CAFW110 Machine Learning Algorithms in Histology and Radiology for Cancer Drug Discovery and Development

    06 Dec 2019 | Contributor(s): Partha Paul, Yuki Shimahara, Daisaku Takamiya

    Background: Lung cancer is one of the most common cancers in the world. It is a leading cause of cancer death in men and women in the United States. Computational approaches such as deep learning could help accurate and efficient analysis of biomarkers, both histopathology and radiology, to...

  7. CAFCW109 Semi-Supervised Method for Countering Batch Effect

    06 Dec 2019 | Contributor(s): Stewart He

    Predictive modeling of patient tumor growth response to drug treatment is severely limited by a lack of experimental data for training. Combining experimental data from several studies is an attractive approach, but presents two problems: batch effects and limited data for individual drugs and...

  8. Cancer 101 plus an emphasis on Lung Cancer

    05 Dec 2019 | Contributor(s): Molly Bernhard Richardson

    Several culturally tailored flyers were developed for cancer screening and prevention in African American populations in the Deep South. The populations are medically underserved, from rural or urban areas, and have low socioeconomic status. These flyers accompany additional materials as...

  9. CAFCW 104 Deep kernel Learning for Information Extraction from Cancer Pathology Reports

    05 Dec 2019 | Contributor(s): Devanshu Agrawal, Abhishek Dubey, Georgia Tourassi, Jacob Hinkle

    Cancer pathology reports comprise a rich source of data for surveilling cancer incidents and tracking cancer trends across the United States. Cancer registries manually extract key pieces of information from these reports including tumor site, histology, laterality, behavior, grade, and...

  10. Keynote Presentation: Computing and Data in Precision Oncology

    05 Dec 2019 | Contributor(s): Warren Kibbe

    Computing and Data in Precision OncologyWarren A Kibbe, Ph. D.Professor, Biostats & BioinformaticsChief Data Officer, Duke Cancer Institutewarren.kibbe@duke.edu@supercomputing#sc19#CAFCW19#ComputationalPhenomics#PrecisionOncology

  11. Global Harmonization of Nanoinformatics: A Case Study in Convergence and Team Science

    27 Nov 2019 | Contributor(s): Frederick C. Klaessig, Christine Ogilvie Hendren

    Nano WG November 14, 2019National Nanotechnology Coordination Office (NNCO) sponsored Nanoinformatics presentation followed by discussion on Nanomaterial safety data integration with eNanoMapper database and eNanoMapper Ontology...

  12. Read across in nanosafety research: Dissolution behaviour of a library of 37 nanomaterials in simplified physiological media

    05 Nov 2019 | Contributor(s): Tassos Papadiamantis, Emily Guggenheim, Antreas Afantitis, Sophie Briffa, Georgia Melagraki, Iseult Lynch, Eugenia Valsami-Jones

    NanoWorkingGroup, 31 October 2019The dissolution of engineered nanomaterials (ENMs) is a complex process, which remains poorly understood despite being one of the key prerequisites for the risk assessment of ENMs, and having a direct influence on toxicological and eco-toxicological effects....

  13. Examples on Using Wikidata to Support Nanoinformatics Projects

    13 Sep 2019 | Presentations | Contributor(s): Egon Willighagen

    Nano WG Meeting September 12, 2019 Two years ago, a community survey resulted in a sketch of a linked data approach to nanosafety research [0]. Interoperability of linked data enables the reuse, but linking databases is not trivial. Many resources are simply not FAIR enough for reuse yet,...

  14. Health Information National Trends Survey (HINTS) 5 Cycle 2 (2018)

    02 Aug 2019 | Downloads | Contributor(s): Kelly Blake, Richard Moser

    The Health Information National Trends Survey (HINTS) is a nationally representative survey that has been administered every few years by the National Cancer Institute since 2003. The HINTS target population is all adults aged 18 or older in the civilian non-institutionalized population of the...

  15. Some thoughts on our progress in defining and advancing nanoinformatics

    01 Aug 2019 | Presentations | Contributor(s): Mark D Hoover

    Nano WG Meeting November 1, 2018Discussion on Nano WG accomplishments and future directions.

  16. An Interactive Resource to Probe Genetic Diversity and Estimated Ancestry in Cancer Cell Lines

    26 Jun 2019 | Downloads | Contributor(s): Anil Wali

    An Interactive Resource to Probe Genetic Diversity and Estimated Ancestry in Cancer Cell Lines

  17. Geant4 - A Simulation Toolkit

    20 Jun 2019 | Tools | Contributor(s): Sachin Dev

    Geant4 is a toolkit for the simulation of the passage of particles through matter. Its areas of application include high energy, nuclear and accelerator physics, as well as studies in medical and space science.

  18. Jaqpot - An open-source web platform for creating, using, testing and sharing predictive models in nano-informatics

    20 Jun 2019 | Presentations | Contributor(s): Haralambos Sarimveis

    Nano WG June 20, 2019Computational models that predict physicochemical properties, biokinetics or adverse biological effects of Engineered Nanomaterials (ENMs) are becoming increasingly important to support risk assessment and safety-by-design. This is primarily due to cost-saving and...

  19. Transitioning to Predictive Analysis for Nanoparticle Biocorona Studies

    14 May 2019 | Presentations | Contributor(s): Korin Wheeler

    Nano WG April 18, 2019: Proteins adsorbed to nanomaterials in a biological environment mediate cellular recognition, uptake, and toxicity of nanomaterials. Here, Dr. Korin Wheeler presents the development of experimental methods to characterize this population of proteins (also...

  20. Accelerating Nanotech Innovations Through a Safer-By-Design Approach, Safer Nanomaterials School

    14 May 2019 | Presentations | Contributor(s): Philippe Sabatier

    Nano WG May 9, 2019European Scientific Institute (ESI) Safer Nanomaterials School Introduction.