QUANTUM hERG (q-hERG) screening assays is a unique and innovative computational approach, which allows you to predict from a molecule structures of compounds their inhibition constants (IC50) for hERG channels.
q-hEARG features:
- Output is pIC50 values (-logIC50) for the molecules. The accuracy of prediction is 1.1 pIC50 units;
- No training sets or QSAR methods applied;
- hERG inhibition prediction is made by docking of compound on Quantum Pharmaceuticals’ Proprietary Flexible 3D structure of hERG;
- Docking is based on quantum and molecular physics (see Quantum Science Core for an overview);
- Average correlation has RMSD=1.18 pIC50 unit, and correlation coefficient = 0.82;
- Easy to use user interface, no special hardware requirements, both Linux/Windows supported;
- You can also request services based on QUANTUM hERG Screening Assays.
q-hERG is an independent software module, sharing the user interface and basic usage concepts with our q-ADME: ADME/PK properties prediction software, q-Mol: physico-chemical properties calculator, and q-Tox: toxicological profiling software. More information, including q-hERG product booklet can be obtained from the Quantum Pharmaceuticals products site.
Obtaining Q-Albumin software:
Please review your licensing options, add Q-Albumin: QUANTUM Albumin Binding Prediction Software to your shopping card and checkout to get the download links.
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Related posts:
- q-hERG: QUANTUM’s innovative approach to hERG binding calculations is updated to v 2.0
- HERG binding prediction quality: q-HERG model vs. experiments
- QUANTUM and albumin binding calculations: the role of protein flexibility
- Does hERG binding correlate with LogP?
- How good are biological experiments? HERG binding data analysis
