Using cheminformatics to understand pharmaceutical structure and properties
Tavaborole is an antifungal drug marketed as Kerydin®. Novel biologically active derivatives of tavaborole have been made, but it was not clear how the substitutions in the molecule impacted the structure and properties — until now.
In this webinar, Dr Izabela Madura presents her recent work which used an array of cheminformatics techniques together with quantum algorithms to understand the structure and properties of the novel forms. Her analysis suggests alternative polymorphs are likely, and found interaction cooperativity in one form.
Join the session to learn how the work was designed, what methods were used, the results and conclusions, along with wider context of how this work may enable future multicomponent crystal designs.
Friday 30th September
2pm BST / 3pm CEST / 9am ET
Who should attend?
- Pharmaceutical formulation scientists
- Drug discovery scientists
- Researchers looking to modify or repurpose drugs
- Scientists who want to use in silico techniques to understand drug structure and properties
- Scientists investigating polymorphism in structures