In Silico Toxicology

Egon Willighagen | Chemblaics | January 31, 2011

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!

The book covers in 24 chapters the prediction of toxicological properties of small molecules, and extensively discusses aspects of QSAR studies. As such, various Blue Obelisk tools are described, including the CDK (page 184 and 413), Bioclipse(page 414), JOELib (page 185), OpenBabel (page 414), Oscar (page 415), as well as other Open Source tools, including AMBIT (page 315 ff), InChI (page 72), Toxtree (page 313 and 417), and others. (Nina, should I classify AMBIT and ToxTree as Blue Obelisk projects, now that you are a Blue Obelisk Award winner?)