miércoles, 1 de octubre de 2014

NCTR Publications > NCTR Research Highlights

NCTR Publications > NCTR Research Highlights

National Center for Toxicological Researh log with FDA on left side

Current Highlight from September 26, 2014

An Empirical Method for Predicting Toxicity?
Scientists from NCTR and the Center for Drug Evaluation and Research developed a novel toxicity modeling approach utilizing 3D NMR-distance based descriptors to identify unique structural alerts (toxicophores) associated with phospholipidosis (PLD).  PLD is a common side effect of many drug classes; however, there is a lack of understanding of its molecular mechanism.  The 3D-SDAR PLD classification model was based on a training dataset of 328 compounds with publicly available information and was validated on external (proprietary FDA dataset of 294 drugs) and hold-out test sets (20% of training).  The classification accuracy for the external test set was 70%.  This in silico modeling approach could be utilized to predict which new compounds have a potential to induce PLD; and could be adapted as a general purpose tool to discover structural alerts for other drug side effects and to design new and safer drugs.  A manuscript describing the method is available online at Bioorganic & Medicinal Chemistrydisclaimer icon.
For additional information, please contact Rick Beger, Ph.D., Director, Biomarkers and Alternative Models Branch, Division of Systems Biology, FDA/NCTR.

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