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- W2792558321 abstract "This chapter outlines some of the efforts to make software accessible for cheminformatics as well as the most recent efforts which aims to address the lack of accessibility of public screening datasets for machine learning models. Chemistry apps for mobile phones and tablets are available for a variety of workflows that involve chemical structures. Creating the Green Solvents app motivated the addition of the process mass intensity (PMI) calculation which is another green chemistry feature, into the Green Lab Notebook (GLN) app. By delivering an electronic web service, the chapter assumes that it could be ultimately used with computational toxicology and computational chemistry tools to predict properties relevant to green chemistry. A version of the app for Android called Lab Solvents included the GSK data as well and was also developed. Several mobile apps such as mobile molecular datasheet (MMDS), TB Mobile, and PolyPharma have made machine learning models available to all." @default.
- W2792558321 created "2018-03-29" @default.
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- W2792558321 date "2018-01-19" @default.
- W2792558321 modified "2023-10-16" @default.
- W2792558321 title "Developing Next Generation Tools for Computational Toxicology" @default.
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- W2792558321 doi "https://doi.org/10.1002/9781119282594.ch14" @default.
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