{ "version": "https://jsonfeed.org/version/1.1", "title": "chem-bla-ics", "description": "Chemblaics (pronounced chem-bla-ics) is the science that uses open science and computers to solve problems in chemistry, biochemistry and related fields.", "home_page_url": "https://chem-bla-ics.linkedchemistry.info/", "feed_url": "https://chem-bla-ics.linkedchemistry.info/2011/01/31/in-silico-toxicology.json", "icon": "https://chem-bla-ics.linkedchemistry.info/assets/images/chem-bla-ics_logo.png", "language": "en", "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286", "_orcid": "0000-0001-7542-0286" } ], "items": [ { "id": "https://doi.org/10.59350/jvsrr-sbh84", "url": "https://chem-bla-ics.linkedchemistry.info/2011/01/31/in-silico-toxicology.html", "title": "In Silico Toxicology", "content_html": "

Today my copy of In Silico Toxicology: Principles and Applications (Issues\nin Toxicology)\"\"\narrived at the local Library. Library with a capital L:\nwe requested the book 1.5 weeks ago, got confirmation it got ordered last week\nMonday, and just picked it up. Well done!

\n\n

The book covers in 24 chapters the prediction of toxicological properties of\nsmall molecules, and extensively discusses aspects of QSAR studies. As such,\nvarious Blue Obelisk tools are described, including\nthe CDK (page 184 and 413), Bioclipse\n(page 414), JOELib (page 185), OpenBabel\n(page 414), Oscar (page 415),\nas well as other Open Source tools, including AMBIT (page\n315 ff), InChI (page 72), Toxtree\n(page 313 and 417), and others. (Nina, should I classify AMBIT and ToxTree as\nBlue Obelisk projects, now that you are a Blue Obelisk Award winner?)

\n\n

Much of these are actually listed in Chapter 17, Open Source Tools for Read-Across\nand Category Formation, by Nina et al., but also worth mentioning is the prominent\nplacement of Open Source tools in Chapter 6 by Uko Maran\net al., Molecular Descriptors from Two-Dimensional Chemical Structure, where\nthe REACH documentation focuses on proprietary tools.

\n\n

Obviously, these are not the bits I am eager to read. Instead, I’m very much\nlooking forward to reading the chapters on data quality (Ch. 4), model validation\n(Ch. 11), application domain (Ch. 12), linking chemical structures to adverse\nreactions (Ch. 14), and toxicokinetics (Ch. 21). The book sums up to some 669\npages, so it will keep me busy for the next few hours ;)

", "summary": "Today my copy of In Silico Toxicology: Principles and Applications (Issues in Toxicology) arrived at the local Library. Library with a capital L: we requested the book 1.5 weeks ago, got confirmation it got ordered last week Monday, and just picked it up. Well done!", "date_published": "2011-01-31T00:10:00+00:00", "date_modified": "2011-01-31T00:10:00+00:00", "tags": ["bioclipse","blue-obelisk","cdk","opensource","toxicology"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }