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  • Katherine Hollingsworth

Computational Pharmaceutical Science: Guiding Experiments in a Sea of Variables

The Materials Design User Group Meeting (UGM) features talks from MedeA users in the chemical, pharmaceutical, and engineering industries as well as invited plenary lectures from key scientists and developers of software technology.

This year's Materials Design UGM is online with plenary talks, customer training, posters, roundtables, and discussion forums.

To participate in the UGM, and to attend Dr. Kevin Gagnon's plenary and live Q&A, register for the event.

This week's speaker is Dr. Kevin Gagnon, Vertex Pharmaceuticals Incorporated, USA.


Computational Pharmaceutical Science: Guiding Experiments in a Sea of Variables

The phrase “from molecules to medicine” is often used to describe the process of drug development. The idea is that medicinal chemist isolate molecules which have been optimized for absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and drug development enables those molecules to be functional medicines. This can pose many problems, as often a particular molecule may not exhibit good “developability” properties as the solid form the chemist isolated, like solubility or physical stability. Extensive efforts are taken to determine which physical form of a molecule can enable it for good pharmacokinetic properties to drive exposure. This includes finding neat polymorphs, cocrystals, salts, solvates, hydrates, etc. However, there are certain risks associated with physical forms as physical properties may not be suitable for typical oral dosing strategies (i.e. making good tablets). When most people think about pharmaceutical risk, they focus quite specifically on the idea of thermodynamic polymorph stability, and the risk of a more stable polymorph on a drug molecule's PK; however, while computational chemistry can most assuredly assist in understanding thermodynamic stability, this is not the only way it can assist. In this talk we outline how computational chemistry can assist the solid-form screening efforts as well as getting an early read on some risk analyses. In addition, there will be a case study focused on the complex form landscape and analysis of a small chiral drug-intermediate with a focus on how computational material science can help to understand structural analysis that goes beyond traditional techniques.


Dr. Kevin Gagnon

Dr. Gagnon is a Sr. Scientist in the Engineering and Material Sciences department at Vertex Pharmaceuticals Inc. He has 5 years of experience working in pharmaceutical development, serving primarily as a small molecule crystallographer. He earned his PhD in Inorganic Chemistry from Texas A&M University and worked as a beamline scientist at the Advanced Light Source, Lawrence Berkeley National Lab before starting at Vertex. Dr. Gagnon’s focus is in the expansion of useful information coming from molecular crystal structures. His interests lie in determining structures under non-ambient conditions (i.e. variable temperature, pressure, or environment) to understanding the response of structures to known stimuli. Recently, Dr. Gagnon has invested his time in understanding structure property relationships and striving to correlate particle properties to bulk properties for risk analysis. He currently serves as a co-lead for Vertex’s computational material sciences efforts. Other internationally renowned speakers at the User Group Meeting include:

  • Sir Richard Catlow (University College London, United Kingdom)

  • Georg Kresse (University of Vienna, Austria)

  • Lindsay Roy (Savannah River National Laboratory, USA)

  • Rutger van Santen (Technical University Eindhoven, Netherlands)



This year's UGM plenary speaker presentations are open to everyone!

Thursday October 29: 6:30 am PDT / 9:30 am EDT USA 2:30 pm Europe CEST 7:00 pm India (IST) 9:30 pm China (CST) 10:30 pm Japan (JST)

If you have any questions, please contact

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