Structure-Based Networks for Drug Validation

11/21/2018
by   Cătălina Cangea, et al.
0

Classifying chemicals according to putative modes of action (MOAs) is of paramount importance in the context of risk assessment. However, current methods are only able to handle a very small proportion of the existing chemicals. We address this issue by proposing an integrative deep learning architecture that learns a joint representation from molecular structures of drugs and their effects on human cells. Our choice of architecture is motivated by the significant influence of a drug's chemical structure on its MOA. We improve on the strong ability of a unimodal architecture (F1 score of 0.803) to classify drugs by their toxic MOAs (Verhaar scheme) through adding another learning stream that processes transcriptional responses of human cells affected by drugs. Our integrative model achieves an even higher classification performance on the LINCS L1000 dataset - the error is reduced by 4.6 believe that our method can be used to extend the current Verhaar scheme and constitute a basis for fast drug validation and risk assessment.

READ FULL TEXT
research
12/21/2020

BERTChem-DDI : Improved Drug-Drug Interaction Prediction from text using Chemical Structure Information

Traditional biomedical version of embeddings obtained from pre-trained l...
research
05/02/2019

Drug-Drug Adverse Effect Prediction with Graph Co-Attention

Complex or co-existing diseases are commonly treated using drug combinat...
research
03/31/2020

Application and Assessment of Deep Learning for the Generation of Potential NMDA Receptor Antagonists

Uncompetitive antagonists of the N-methyl D-aspartate receptor (NMDAR) h...
research
02/18/2018

Using 3D Hahn Moments as A Computational Representation of ATS Drugs Molecular Structure

The campaign against drug abuse is fought by all countries, most notably...
research
11/30/2022

A Deep Learning Approach to the Prediction of Drug Side-Effects on Molecular Graphs

Predicting drug side-effects before they occur is a key task in keeping ...
research
08/01/2021

Statistical Learning in Preclinical Drug Proarrhythmic Assessment

Torsades de pointes (TdP) is an irregular heart rhythm characterized by ...
research
05/08/2023

A LSTM and Cost-Sensitive Learning-Based Real-Time Warning for Civil Aviation Over-limit

The issue of over-limit during passenger aircraft flights has drawn incr...

Please sign up or login with your details

Forgot password? Click here to reset