Quantum Chemistry, AI and Drug Development

Quantum Chemistry, AI and Drug Development

Dr. Dhatchana Moorthy, Director, EinNext Biosciences

Computational chemistry and quantum chemistry are scientific fields that use computer simulations and calculations to study molecules and materials at the atomic and molecular levels. Computational chemistry predicts chemical systems’ properties and behaviour, while quantum chemistry applies quantum mechanics to understand the electronic structure and properties of molecules. These fields play a crucial role in drug discovery, material science, and environmental science by providing insights into the fundamental principles that govern chemical phenomena.

Computational chemistry is essential in drug development as it helps scientists model the behaviour of solvents and active pharmaceutical ingredients (API) / drugs at a quantum level. Understanding the quantum properties of these molecules is crucial for designing safe, effective drugs with desired properties. Computational chemistry is also crucial in developing new drug formulations and optimizing existing ones by improving the solubility and stability of drugs.

However, quantum chemistry can be complex, making it challenging for bench-level research scientists to apply it to drug solubility problems. To alleviate this challenge, a user-friendly dashboard interface with quantum chemical calculations running in the background can provide a comprehensive view of a drug’s molecular properties and thermodynamic parameters, making it easier to predict and compare the solubility of different drugs in a solvent.


A screenshot of a user interface prototype for calculating the total activity of Aspirin in different solvent mixtures.


EinNext Biosciences offers customized dashboard solutions powered by advanced AI/ML techniques to cater to various industries such as pharmaceuticals, chemicals, paints, perfumeries, petrochemicals, and distilleries. These solutions are built using python frameworks, task management libraries, and a broker service that employs implicit solvation models to compute quantum chemical properties. The dashboards display valuable insights such as activity and partition coefficients of a given API in a solvent mixture, presented through visually engaging data visualizations.

Our EinNext Biosciences team has recently completed a few projects for our clients, and it is evident that our dashboard solutions will drastically reduce the time and cost associated with standardizing solutions and formulations.