[ascct] Upcoming webinar of possible interest

From: Amy Clippinger <amyjc@xxxxxxxx>
To: "ascct@xxxxxxxxxxxxx" <ascct@xxxxxxxxxxxxx>
Date: Wed, 10 Sep 2014 20:23:05 +0000
WEBINAR : Applying ADMET Predictor(tm) & MedChem Studio(tm) at NIEHS to predict 
human xenobiotic metabolism and the potential for human toxicity in the US 
Tox21 10K Library

ABSTRACT: One of the current challenges of the U.S. Tox21 high throughput 
screening effort is the lack of approaches incorporating xenobiotic metabolism. 
Unfortunately, with the large numbers of chemicals being examined (~8,300 
uniques in Tox21 Phase II 10k library), it is cost prohibitive to assess all of 
these chemicals in metabolically competent assay systems (e.g., primary 
hepatocytes, HepaRG). To address this issue and the general need for in silico 
approaches that predict human xenobiotic metabolism and the potential for human 
toxicity, in silico QSAR models with ADMET Predictor 6.5 were evaluated. 
MedChem Studio 3.5 provided the platform to quickly assess large sets of 
chemical structures (e.g., Tox21 10k library) and converted sites of metabolism 
predictions into structures of metabolites for further analysis. Three 
metabolism prediction types were evaluated:  1) substrate predictions for 18 
human drug metabolizing enzymes, 2) extent of metabolism (metabolic clearance) 
predictions for 5 human drug metabolizing enzymes, 3) metabolite structure 
predictions from sites of metabolism predictions for 9 human P450 enzymes.  The 
effectiveness of these prediction models was evaluated by preparing databases 
of Tox21 10k library chemicals with known human xenobiotic metabolism data. In 
this presentation we will describe our efforts to evaluate the utility of these 
prediction models and highlight their potential applicability within 
environmental chemical research.  Overall, the software appeared to provide a 
useful platform for evaluating human drug metabolism within the enzymatic 
transformation 'space' that is currently available (primarily human cytochromes 
P450).

PRESENTER: Stephen Ferguson, Ph.D. - Chemist, National Institute of 
Environmental Health Sciences

DATE: September 17th, 2014 (Wednesday)

TIME: 1:00 PM EDT / 10:00 AM PDT

REGISTER: https://www2.gotomeeting.com/register/971895322
[ascct] Upcoming webinar of possible interest

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