Jan 16
2019

Combining De Novo Design Techniques with Synthetic Enumeration

Karl Leswing

Machine Learning Tech Lead
Summary

What is molecular diversity? A large issue with productively using new de novo design techniques is they suggest compounds that are too diverse from the lead series. We will begin by describing how some modern de novo design models work. Later we will describe how to tune the diversity of these models to productively suggest compounds in lead optimization.

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