Predictive property models play an important role in guiding small molecule lead optimization efforts. One such model is the “BOILED-Egg” model [1] for predicting gastrointestinal absorption and brain penetration. In this work we describe the implementation and use of a modified “BOILED-Egg” model in MOEsaic, a browser-based application for analyzing series of small molecule chemical structures and related property data.

Predictive gastrointestinal absorption and brain penetration models: Custom models in MOEsaic

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.