Thursday, 11 August 2016
15:00 – 16:00 in Room 407
Igor Tetko, Helmholtz Zentrum Muenchen, Germany
OCHEM: A public platform to deposit data, develop and publish top-ranked models
I will overview On-line CHEmical database and Modelling (OCHEM http://ochem.eu/) platform [1], which has been recently used to contribute top-ranked approaches for EPA ToxCast [2] and NIH Tox21 [3] challenges. OCHEM contains more than 1.2M points for several hundreds properties uploaded by more than 3000 users. The platform is integrated with modelling framework and provides access to >100 models, ranging from simple linear equations to the state-of-the art algorithms based on descriptor matrices with >0.2 trillion entries. The challenges to develop models with large datasets as well as considerations used to achieve best scoring submissions for the EPA and NIH challenges will be discussed. I will also overview other available predictors for various physico-chemical and biological properties as well as will discuss how OCHEM can be used to analyse data, develop highly prediction models and interpret them. The future development of OCHEM within Marie Curie BIGCHEM project will be outlined [4].
1) Sushko I et al. J. Comput. Aided. Mol. Des. 25(6), 533-554 (2011).
2) Novotarskyi S et al Chem. Res. Toxicol. 29(5), 768-775 (2016).
3) Abdelaziz A et al Frontiers Environ. Sci. 4(2), 2 (2016).
4) Tetko IV et al. Mol. Inf., (2016), DOI:10.1002/minf.201600073.