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Quantum Intelligence System for Drug Discovery



QIS D2 is designed to predict drug characteristics such as toxicity and efficacy.  QIS D2 is a product created from a DARPA funded SBIR project. A QIS D2 data model is successfully trained, tested, and validated on experimental data sets for predicting the potential in vivo effects of drug molecules in biological systems. Of particular interest are effects arising from chemical and biological agents and pathogens. QIS D2 is interoperable with DARPA Bio-SPICE.

The workflow and visualization functions are designed to be easy to use by biochemical professionals. This product has been released with DARPA’s Bio-SPICE and also with IBM partners’ World. Two commercial pharmaceutical firms are currently evaluating it. We are also collaborating with SRI, WRAIR, USAMRIID, AFIT, and more than 20 other universities and labs nationally.

 Use Cases

Use Case 1

We used QIS D2 to analyzed potential anti-cancer drugs and identified two distinct clusters of standard agents. One is represented by Cosmegen which has high efficacy and low toxicity, the other is Paraplatin which has low efficacy and high toxicity. Both were approved by FDA, QIS D2 is able to identify the two clusters.

Use Case 2: Anti-Cancer Cocktails

We used QIS D2 studied four drugs and their interaction, the efficacy of 4 different combination are consistent with literature published.

Use Case 3: Anti-HIV Drugs

We investigated 194 chemicals with total 152 structure fragments, pair-wise combination
  • Source I: AIDS Antiviral screen public available data
  • Source II: FDA Approved anti-HIV Drugs: 22 drugs
  • Source III: “Combination Therapy: a Simple Fact Sheet from the AIDS Treatment Data Network”
This case study showed that QIS D2 predicted 46 combinations out of total 48 recommended combinations (96% accuracy)

Use Case 4: Vioxx

We analyzed the cardiovascular toxicity effects of 1061 compounds (including Vioxx) using their chemical structure data, we also compared with the 1221 FDA approved drugs. A analysis report may be obtained from Dr. Charles Zhou by request.

Use Case 5: Bio-Defense Applications

This is a project continuing with the DARPA BioSpice team and also with Dr. Marti Jett, the Chief of Molecular Pathology at the Walter Reed Army Institute of Research. We used QIS D2 and Biospice to study how genes change their activity after being exposed to a bio-threat agent. DOD agencies or Primes may contact Dr. Charles Zhou for details.
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