Dr. Samir Kulkarni
Co-crystal development is important to the pharmaceutical industry because it offers the opportunity to modify the physiochemical properties of crystalline API and intermediates without altering its covalent structure. While there are many computational assays that promise to rationally predict co-crystals, including: hydrogen bonding propensities, solubility parameters, crystal database screening, thermodynamic characteristics, etc., in reality the most reliable method to discover and prepare new co-crystals is still based on empirical screening. In the current work, we describe a systematic and effective method to discover new co-crystals. The method consists of comparison of different in silico methods to find the list of co-formers suitable to form co-crystal with the given target compound. The experimental techniques for synthesizing co-crystals are time consuming and expensive, our goal is to develop an in silico method to rationalize co-crystal formation.