Solving the issues in standardisation of stereochemical representations

In cheminformatics today, innovations such as IUPAC’s InChI have created an explosion of interconnectedness for chemical structure databases. Unfortunately, chemists continue to draw 2D structures containing implicit 3D information (chair and boat, Haworth or Fischer projections, etc.). To address the issue, chemical information scientists use software-based ‘standardisation’ of chemical structures and in the process may remove or misinterpret the implicit stereochemistry of the original structure. In this webinar, we will explore an alternative, more accurate software-based ‘interpretation’ method that understands the 3D intent of 2D drawings as a chemist would. Case studies comparing both methods will be presented.