SBIR award will enable ComputChem to create software

for better drug design and development

November 19, 2021, Baltimore, MDComputChem, a technology company building next-generation platform solutions for in silico covalent drug design and lead optimization, today announced it has been awarded a $1,373,997 Small Business Innovation Research (SBIR) Phase II grant from the National Institutes of Health (NIH).

The NIH award, titled “Molecular Dynamics and Artificial Intelligence Based Tools to Innovate Covalent and Noncovalent Drug Design,” will enable ComputChem to commercialize its software solutions based on cutting-edge research in molecular simulations and data science, addressing unmet needs in the emerging covalent and traditional reversible drug discovery programs.

ComputChem will continue the development of its local/cloud software applications, iTitrate and iKa. iTitrate provides accurate prediction and physical rationalization of protein pKa values and targetable nucleophilic amino acid locations in proteins to assist covalent drug design.

As the first of its kind, iTitrate is based on a unique and extensively validated constant pH molecular dynamics approach and an accurate and efficient generalized Born implicit-solvent model.

In addition, ComputChem will develop and validate iKa, which is based on artificial intelligence and large databases to meet market demand for an accurate small molecule pKa predictor. Together with iTitrate, the new tools are expected to improve the accuracy and outcome of computer-aided lead discovery and optimization.

“We have impressive algorithms that have proven highly useful for drug design and development,” said Ken Malone, an executive officer with ComputChem. “This SBIR funding will enable us to integrate the algorithms into easy-to-use software for our customers while also enhancing their accuracy.”

ComputChem’s software release date has not yet been set but the company does provide calculations as a fee for service today.

About ComputChem:

ComputChem is a technology company building next-generation platform solutions for in silico covalent drug discovery design and lead optimization. ComputChem is an Early Charm Drug Design portfolio company. Learn more:

Media Contact:

Ken Berlack