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Sean Ekins

presentation at triconference on TB

Health & Medicine

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Sean Ekins

The presentation was given at SETAC 2022 Nov 16 and describes our work on Evaluating Multiple Machine Learning Models for Biodegradation and Aquatic Toxicity. We generated many models that are available to license in our MegaTox software. We found that the support vector machines performed the best after assessing many algorithms for both classification and regression models. The authors of this work are Thomas R Lane, Fabio Urbina and Sean Ekins. The contact is sean@collaborationspharma.com

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Open zika presentation

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The future of computational chemistry b ig

Sean Ekins

This presentation summarizes some early efforts on an open drug discovery collaboration between scientists in Brazil and the US. The amazing virus images were created by John Liebler and can be licensed from him http://www.artofthecell.com/animation/will-the-real-zika-virus-please-stand-up The homology models were created with Swiss Model by Sean Ekins: Marco Biasini, Stefan Bienert, Andrew Waterhouse, Konstantin Arnold, Gabriel Studer, Tobias Schmidt, Florian Kiefer, Tiziano Gallo Cassarino, Martino Bertoni, Lorenza Bordoli, Torsten Schwede. (2014). SWISS-MODEL: modelling protein tertiary and quaternary structure using evolutionary information. Nucleic Acids Research; (1 July 2014) 42 (W1): W252-W258; doi: 10.1093/nar/gku340. Arnold K., Bordoli L., Kopp J., and Schwede T. (2006). The SWISS-MODEL Workspace: A web-based environment for protein structure homology modelling. Bioinformatics, 22,195-201. Kiefer F, Arnold K, Künzli M, Bordoli L, Schwede T (2009). The SWISS-MODEL Repository and associated resources. Nucleic Acids Research. 37, D387-D392. Guex, N., Peitsch, M.C., Schwede, T. (2009). Automated comparative protein structure modeling with SWISS-MODEL and Swiss-PdbViewer: A historical perspective. Electrophoresis, 30(S1), S162-S173.

#ZikaOpen: Homology Models -

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