Molecules, Vol. 29, Pages 1826: Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation

This study aimed to investigate the roles of gradient boosting and strategic data aggregation in enhancing the predictivity ability of models for the toxicity of small organic molecules. We focused on evaluating the impact of incorporating fragment features and expanding the chemical space, facilitated by a comprehensive dataset procured in an open hackathon. We used gradient boosting techniques, accounting for critical features such as the structural fragments or functional groups often associated with manifestations of toxicity.

Source: Molecules - April 17, 2024 Category: Chemistry Authors: Dmitrii O. Shkil Alina A. Muhamedzhanova Philipp I. Petrov Ekaterina V. Skorb Timur A. Aliev Ilya S. Steshin Alexander V. Tumanov Alexander S. Kislinskiy Maxim V. Fedorov Tags: Article Source Type: research