DeepFPlearn +: enhancing toxicity prediction across the chemical universe using graph neural networks.

ABSTRACT:

Summary

Sophisticated approaches for the in silico prediction of toxicity are required to support the risk assessment of chemicals. The number of chemicals on the global chemical market and the speed of chemical innovation stand in massive contrast to the capacity for regularizing chemical use. We recently proved our ready-to-use application deepFPlearn as a suitable approach for this task. Here, we present its extension deepFPlearn+ incorporating (i) a graph neural network to feed our AI with a more sophisticated molecular structure representation and (ii) alternative train-test splitting strategies that involve scaffold structures and the molecular weights of chemicals. We show that the GNNs outperform the previous model substantially and that our models can generalize on unseen

SUBMITTER: Soulios K 

PROVIDER: S-EPMC10724847 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature