q-TOX As a New Generation Technology in Toxicity Prediction
q-TOX was developed by Quantum Pharmaceuticals. It enables researchers to compute toxic effects of chemicals solely from their
molecular structure.
For assessing various toxicity endpoints and side effects q-TOX employs a robust
model based on a completely new approach. While there are numerous
commercially available toxicity prediction software, none offers the depth, scope
and precision of q-TOX.
A new paradigm in Toxicity prediction
The paradigm in the q-TOX approach is based on the premise that biological activity results from the capacity of small molecules to modulate the activity of the proteome.
We have found that to obtain almost all of the most important toxic parameters it is sufficient to get IC50 values for several dozen proteins and interpret them.
The interpretation models were built on the basis of the analysis of experimental toxicity data with IC50 values for many proteins.
Q-tox advantages
(1) MRDD (maximum recommended daily dose) correlation, RMSD~1log_unit
(2) the graph indicates the percentage of correctly identified side-effects
The List of q-TOX’s Toxic Endpoints and Side Effects
| Toxic Endpoints: |
Side Effects: |
•human-MRDD(maximum
recommended daily dose )
•human-MRTD(maximumrecommendedtherapeuticdose)
•human-TD50•mouse-LD50(oral, intravenous,
subcutaneous)
•rat-LD50(oral, intravenous,
subcutaneous, intraperitoneal)
•rabbit-LD50(oral, intravenous,
subcutaneous)
•dog-LD50(intravenous) |
•Lungs, thorax, orrespiration(cyanosis, dyspnea, respiratorydepression, etc.)
•Behavioral(hallucinations, distortedperceptions, tremor, musclecontraction, ataxia, somnolence/generaldepressedactivity/,
muscleweakness, headache, toxicpsychosis, etc.)
•Peripheralnerveandsensation(spasticparalysiswithorwithoutsensorychange)
•Gastrointestinal(nauseaorvomiting, hypermotility, diarrhea,
ulcerationorbleedingfromstomach, etc.)
•Liver: hepatitis(hepatocellularnecrosis, diffuse, etc.)
Blood(normocyticanemia, leukopenia, hemorrhage,
thrombocytopenia, eosinophilia, agranulocytosis, etc.)
Kidney, ureter, andbladder(interstitialnephritis, hematuria, etc.)
•Cardiac(pulserate, pulserateincreasewithoutfallinbp,
arrhythmias/includingchangesinconduction/, change in rate,
etc.) |
1. We created a model of the hERG force field, which can be used for
predicting from a molecule structures its inhibition constants (IC50) for hERGchannels. This model is used for molecular acdiotoxicity prediction.
2. The model was validated on a set of experimental data consisting of more
then 100 molecules. The correlation has RMSD=1.18 pIC50 unit, and
correlation coefficient = 0.82.
q-TOX Is an Easy to Use Program
1.Add a molecule or a library;
2.Select molecules for calculations;
3.Start/Stop calculations; (calculation time is 5-10 hours/per molecule) |
4.The results are displayed
interactively;
5.Molecules can be visualized
6.The results can be sorted and exported |
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