Predicting protein network topology clusters from chemical structure using deep learning

Predicting protein network topology clusters from chemical structure using deep learning

Abstract Comparing chemical structures to infer protein targets and functions is a common approach, but basing comparisons on chemical similarity alone can be misleading. Here we present a methodology for predicting target protein clusters using deep neural networks. The model is trained on clusters...

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Bibliographic Details
Main Authors: Akshai P. Sreenivasan, Philip J Harrison, Wesley Schaal, Damian J. Matuszewski, Kim Kultima, Ola Spjuth
Format: Article
Language:English
Published: BMC 2022-07-01
Series:Journal of Cheminformatics
Subjects:
Deep learning
Neural networks
Drug discovery
Network topology
Machine learning
Online Access:https://doi.org/10.1186/s13321-022-00622-7

Internet

https://doi.org/10.1186/s13321-022-00622-7

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