plasma protein binding prediction

Prediction of plasma protein binding properties for drug candidates

Managment of plasma protein binding properties poses one of the main challenges to the modern drug design. Plasma protein binding soubilizes drugs that otherwise would aggregate in hydrophilic media  and prolongs their effect. However, exсessive plasma protein binding decreases concentration of a free and thus active drug form, requiring higher doses to achieve therapeutic concentration at the target tissue and slows down drug elimination causing in many cases drug toxicity.
There are several plasma proteins that bind low molecular weight compounds. The most abundant is serum albumin (60%) that transports fatty acids, thioredoxine and other particularly fat soluble hormons, and a vast number of drugs. Quantum Pharmaceuticals offers service for prediction of plasma protein binding properties of drug candidates. Plasma protein binding properties of a drug candidate are estimated by calculation of their affinity for human serum albumin drug-binding site 1 (warfarin binding site) and site 2 (diazepm binding site).

Accuracy of calculations:

The figure shows good correlation between predicted by Quantum binding affinity for human serum albumin and experimental values for 42 drugs. RMSD = 1.14 pKd units, R² = 0.73

Timing:

1,000 per day or more*

*The calculations can be speeded up for an extra fee.

Input data:

Ligands can be submitted in one of the commonly used file formats such as .hin, .pdb, .sdf, .mol2.

Output data:

You can also order other ADMET related services check for compliance with Lipinski's rule of 5, prediction of compound toxicological profile, LD50 and MRDD, modeling of drug pharmacokinetics.

plasma protein binding prediction