Our May miniWebinar session will be presented by Paul Hawkins, Product Evangelist at OpenEye, Cadence Molecular Sciences. Paul will be talking about the unifying principle for modeling molecules.
About this session:
The search for an even somewhat widely applicable description of molecular structure, properties, and interactions has been ongoing for decades, and many possible solutions have been proposed. Treating molecules as atoms and bonds and assessing their interactions with forcefields continues to be widely used, as it is both a relatively simple representation and has low computational demands. Modelling molecules as nuclei and electrons, using electronic structure methods to calculate interactions, is more physically realistic but much more computationally demanding.
This talk will discuss representing molecules in an extremely simple way - as a shape with embedded chemical features, or color - to calculate both properties and interactions. This approach carries the appealing conceptual simplicity of forcefields, while being orders of magnitude faster for some applications. We will illustrate the power of the shape and color representation with successful applications across a wide range of tasks in computational drug discovery: target validation, binding site plasticity, virtual screening (both ligand-based and structure-based), and affinity prediction with machine learning.
About presenter
Paul studied chemistry at the University of Southampton, did his Ph.D. in medicinal chemistry at the University of St. Andrews, and was a NATO post-doctoral fellow at Pennsylvania State University. He worked in biotech as a medicinal chemist for six years before joining the computational chemistry community in 2002, and then in 2005 came to OpenEye as their first applications scientist.
In his time at OpenEye Paul has published highly cited papers on a variety of topics including conformer generation, shape-based methods in virtual screening, and the application of statistical approaches to method validation.
Webinar Details:
📣Title: Shape and color: A unifying principle for modeling molecules
📅 Date: May 29, 2025
🕛 Time: 11-11:30 am EDT