iKa

Small-molecule pKa prediction using machine learning models

About iKa

Absorption, distribution, metabolism, excretion, and toxicity of drug molecules are significantly affected by the ionization states. iKa accurately predicts small molecule pKa values using machine learning models trained on large experimental data sets. Models have been validated for kinase inhibitor-like small molecules and GPCR ligands.

This product is currently in development.

Key Features