Translating Computational Chemistry Research into Drug Discovery Innovations
ComputChem is a software company developing novel computational drug design products that better predict the properties of target-specific drugs. Our first product, iTitrate, can be used by computational chemists to accurately predict pKa values of titratable residues to improve early-stage drug development.
iTitrate utilizes constant pH molecular dynamics (CpHMD), a variant of traditional molecular dynamics developed at the University of Maryland School of Pharmacy and Stony Brook University, to simulate naturally occurring molecular events. iTitrate accurately predicts pKa values of titratable residues by simulating an acid-base titration experiment.
Your absorption, distribution, metabolism, excretion, and toxicity of drug molecules are significantly affected by 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.