Molecular Modeling in Solid Form Design

Informatics, ab initio quantum chemistry and density functional theory methods have the potential to drastically alter the way the pharmaceutical industry designs and develops solid forms. Such methods include: understanding the full polymorphic landscape using crystal structure prediction, mining data from the Cambridge Structure Database (CSD), using quantum chemistry and molecular dynamics simulations to understand API-excipient interactions, and designing ligands in the computer with targeted packing and dissolution properties. Speakers for this session should include topics that specifically use informatics and quantum chemistry methods in the design or the understanding of solid forms and their properties in drug-product development.