Na Le Dang

  • Citations Per Year
Learn More
Most small-molecule drug candidates fail before entering the market, frequently because of unexpected toxicity. Often, toxicity is detected only late in drug development, because many types of toxicities, especially idiosyncratic adverse drug reactions (IADRs), are particularly hard to predict and detect. Moreover, drug-induced liver injury (DILI) is the(More)
Unexpected drug toxicity is a critical problem for the pharmaceutical industry. Toxicity problems cause around 40% of drug candidates to be discontinued, oftentimes only after significant resources have been invested. Furthermore, drug-induced liver injury (DILI) is the most common reason already approved drugs are withdrawn from the marker, and causes half(More)
MOTIVATION Uridine diphosphate glucunosyltransferases (UGTs) metabolize 15% of FDA approved drugs. Lead optimization efforts benefit from knowing how candidate drugs are metabolized by UGTs. This paper describes a computational method for predicting sites of UGT-mediated metabolism on drug-like molecules. RESULTS XenoSite correctly predicts test(More)
Structural alerts are commonly used in drug discovery to identify molecules likely to form reactive metabolites and thereby become toxic. Unfortunately, as useful as structural alerts are, they do not effectively model if, when, and why metabolism renders safe molecules toxic. Toxicity due to a specific structural alert is highly conditional, depending on(More)
  • 1