ComputChem
ComputChem is a software company focused on advancing drug discovery through innovative computational chemistry tools. Launched in 2018, in partnership with researchers from the University of Maryland School of Pharmacy and Stony Brook University, the company develops products that better predict the properties of target-specific drugs. Their flagship product, iTitrate, accurately predicts pKa values of titratable residues using constant pH molecular dynamics (CpHMD), improving early-stage drug development. Their other product, iKa, uses machine learning models trained on experimental data to predict small molecule pKa values, aiding in ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions. The company aims to enhance computer-aided drug design, ultimately reducing drug failures in clinical trials.
ComputChem
ComputChem is a software company focused on advancing drug discovery through innovative computational chemistry tools. Launched in 2018, in partnership with researchers from the University of Maryland School of Pharmacy and Stony Brook University, the company develops products that better predict the properties of target-specific drugs. Their flagship product, iTitrate, accurately predicts pKa values of titratable residues using constant pH molecular dynamics (CpHMD), improving early-stage drug development. Their other product, iKa, uses machine learning models trained on experimental data to predict small molecule pKa values, aiding in ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) predictions. The company aims to enhance computer-aided drug design, ultimately reducing drug failures in clinical trials.