The Taub Faculty of Computer Science Events and Talks
Natan Kaminsky (M.Sc. Thesis Seminar)
Sunday, 28.05.2023, 12:00
Advisor: Dr. Kira Radinsky
Drug development is a long and costly process consisting of several stages that can take many years to complete.
One of the early stage's goals is to optimize a novel chemical compound to be active against a target protein associated with the disease.
The goal of molecule optimization is, given an input molecule, to produce a new molecule that is chemically similar to the input molecule but with an improved property.
In this work, we present a novel approach for optimizing molecules. We propose to represent a molecule by breaking it into two disjoint substructures that we call: the molecule chains and the molecule core.
We train a model to generate the molecule chains with the desired properties for optimization, which are then attached to the molecule core to construct a novel molecule with high similarity to the input molecule.
We then show how to extend this approach to tasks where data is scarce, such as when attempting to target a drug to a novel protein.