A poster and 3 more ACS talks

Tuesday and Wednesday at the ACS were pretty full up with meetings, talks and posters.

Tuesday I gave a poster entitled Progress in computational toxicology – which generally shows a pretty good agreement between different machine learning methods and various toxicity datasets. It also served to highlight a new tool we have developed with Alex Clark and Krishna Dole called CDD Models. This is a beta version of an open source Naive Bayes method with open source FCFP_6 fingerprints, so you can now build models in your secure CDD Vault. This work was funded by an NIH NCATS SBIR and we still have a way to go – ultimate goal to enable sharing of models if desired so they can be made open source to if desired..

First up on wednesday was a provocative talk on “Examples of how to inspire the next generation to pursue computational chemistry / cheminformatics“.  This talk was inspired over a year ago about thinking how to encourage children to interact with molecules after watching them play with perioidic table apps that show videos of the elements.

The second talk was “applying computational models for transporters to predict toxicity“.  This highlighted about 5 years of work in a 20 min talk – all achieved through collaborations with experimental groups.

The final talk “New Target prediction and visualization Tools incorporating Open source molecular fingerprints for TB Mobile version 2” was a summary of the recently published work from Alex Clark, Malabika Sarker and myself. The app now has a heavy dose of cheminformatics (bayesian models, clustering etc.) and is pushing the boundaries for a chemistry app that combined cheminformatiocs and bioinformatics information as well.

Well until Boston in 2015..lets see what I will have to present for that one.




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