A table shows a subset of pharmaceutically relevant properties predicted by QikProp. The scatter plot shows excellent agreement between the QikProp-predicted water/octanol partition coefficients and experimental results for over four hundred pharmaceutically relevant compounds (r2 = 0.93, RMSD = 0.49). The results of Caco-2 cell permeability predictions are shown in the pie chart.
QikProp: Rapid ADME predictions of drug candidates
QikProp efficiently evaluates pharmaceutically relevant properties for over half a million compounds per hour, making it an indispensable lead generation and lead optimization tool.
The Advantages of ADME Properties Prediction
Nearly 40% of drug candidates fail in clinical trials due to poor ADME (absorption, distribution, metabolism, and excretion) properties. These late-stage failures contribute significantly to the rapidly escalating cost of new drug development. The ability to detect problematic candidates early can dramatically reduce the amount of wasted time and resources, and streamline the overall development process.
Accurate prediction of ADME properties prior to expensive experimental procedures, such as HTS, can eliminate unnecessary testing on compounds that will ultimately fail; ADME prediction can also be used to focus lead optimization efforts to enhance the desired properties of a given compound. Finally, incorporating ADME predictions as a part of the development process can generate lead compounds that are more likely to exhibit satisfactory ADME performances during clinical trials.
Download the Schrödinger Suite now to try out the software.