In-Silico Polymorph Screening of API Small Molecules

Biosimulytics provides a predictive technology platform for in-silico development of new drug molecules. Our core focus is on de-risking the process of Drug Form Selection through Crystal Structure Prediction (CSP) and Polymorph Prediction of Active Pharmaceutical Ingredient (API) small molecules.

The company’s predictive technology platform – CHEMINA – offers a powerful combination of Quantum Physics and Computational Chemistry, Artificial Intelligence (AI) and High Performance Computing (HPC) technologies and components in a fully integrated and highly automated platform which is accessible to every Pharma R&D lab on a global basis.

Our CHEMINA platform is used by both large and small pharma/biotech customers to solve major challenges in the drug development process which involve identifying, selecting and de-risking the solid state (crystal) form of a candidate drug molecule. This is a crucial activity in order to get candidate molecules out of Drug Discovery and into Clinical Trials and beyond as approved drugs.

The platform only requires the input of the most basic 2D structure of a candidate molecule and from this it will generate a full landscape of predicted 3D crystal structures (polymorphs) for the molecule ranked by the most favourable ones in terms of stability (energy and density). This data is then used by the pharma/biotech customer to both validate and guide experimental lab work.

Most importantly, our CHEMINA platform is designed to provide deeper data insights early in the drug development process from the Preclinical stage, thereby enabling a right-first-time approach to experimentation in the lab. As a result, we enable smarter decision-making for our pharma/biotech customers to reduce the time and materials spent on experimentation, and accelerate the achievement of regulatory approval while also de-risking the downstream process in manufacturing and patent protection by ensuring that all viable forms or polymorphs of the molecule have been identified and analysed.