scholarly journals Large-scale comparison of machine learning methods for drug target prediction on ChEMBL

2018 ◽  
Vol 9 (24) ◽  
pp. 5441-5451 ◽  
Author(s):  
Andreas Mayr ◽  
Günter Klambauer ◽  
Thomas Unterthiner ◽  
Marvin Steijaert ◽  
Jörg K. Wegner ◽  
...  
Keyword(s):  
Machine Learning ◽  
Deep Learning ◽  
Comparative Study ◽  
Drug Target ◽  
Large Scale ◽  
State Of The Art ◽  
Target Prediction ◽  
Prediction Methods ◽  
Machine Learning Methods ◽  
Drug Target Prediction

The to date largest comparative study of nine state-of-the-art drug target prediction methods finds that deep learning outperforms all other competitors. The results are based on a benchmark of 1300 assays and half a million compounds.

scholarly journals Industry-scale application and evaluation of deep learning for drug target prediction

2020 ◽  
Vol 12 (1) ◽  
Author(s):  
Noé Sturm ◽  
Andreas Mayr ◽  
Thanh Le Van ◽  
Vladimir Chupakhin ◽  
Hugo Ceulemans ◽  
...  
Keyword(s):  
Deep Learning ◽  
Drug Target ◽  
Target Prediction ◽  
Drug Target Prediction

scholarly journals Revealing new therapeutic opportunities through drug target prediction: a class imbalance-tolerant machine learning approach

2020 ◽  
Vol 36 (16) ◽  
pp. 4490-4497
Author(s):  
Siqi Liang ◽  
Haiyuan Yu
Keyword(s):  
Machine Learning ◽  
Drug Target ◽  
Drug Targets ◽  
Class Imbalance ◽  
Target Prediction ◽  
Drug Repurposing ◽  
New Drugs ◽  
Supplementary Information ◽  
Training Scheme ◽  
Drug Target Prediction

Abstract Motivation In silico drug target prediction provides valuable information for drug repurposing, understanding of side effects as well as expansion of the druggable genome. In particular, discovery of actionable drug targets is critical to developing targeted therapies for diseases. Results Here, we develop a robust method for drug target prediction by leveraging a class imbalance-tolerant machine learning framework with a novel training scheme. We incorporate novel features, including drug–gene phenotype similarity and gene expression profile similarity that capture information orthogonal to other features. We show that our classifier achieves robust performance and is able to predict gene targets for new drugs as well as drugs that potentially target unexplored genes. By providing newly predicted drug–target associations, we uncover novel opportunities of drug repurposing that may benefit cancer treatment through action on either known drug targets or currently undrugged genes. Supplementary information Supplementary data are available at Bioinformatics online.

scholarly journals GraphMS: Drug Target Prediction Using Graph Representation Learning with Substructures

2021 ◽  
Vol 11 (7) ◽  
pp. 3239
Author(s):  
Shicheng Cheng ◽  
Liang Zhang ◽  
Bo Jin ◽  
Qiang Zhang ◽  
Xinjiang Lu ◽  
...  
Keyword(s):  
Mutual Information ◽  
Link Prediction ◽  
Drug Target ◽  
State Of The Art ◽  
Target Prediction ◽  
Representation Learning ◽  
Graph Representation ◽  
Operating Characteristics ◽  
Information Index ◽  
Drug Target Prediction

The prediction of drug–target interactions is always a key task in the field of drug redirection. However, traditional methods of predicting drug–target interactions are either mediocre or rely heavily on data stacking. In this work, we proposed our model named GraphMS. We merged heterogeneous graph information and obtained effective node information and substructure information based on mutual information in graph embeddings. We then learned high quality representations for downstream tasks, and proposed an end–to–end auto–encoder model to complete the task of link prediction. Experimental results show that our method outperforms several state–of–the–art models. The model can achieve the area under the receiver operating characteristics (AUROC) curve of 0.959 and area under the precise recall curve (AUPR) of 0.847. We found that the mutual information between the substructure and graph–level representations contributes most to the mutual information index in a relatively sparse network. And the mutual information between the node–level and graph–level representations contributes most in a relatively dense network.

scholarly journals A State-of-the-Art Survey on Deep Learning Theory and Architectures

Electronics ◽  
2019 ◽  
Vol 8 (3) ◽  
pp. 292 ◽  
Author(s):  
Md Zahangir Alom ◽  
Tarek M. Taha ◽  
Chris Yakopcic ◽  
Stefan Westberg ◽  
Paheding Sidike ◽  
...  
Keyword(s):  
Neural Network ◽  
Machine Learning ◽  
Deep Learning ◽  
Reinforcement Learning ◽  
Language Processing ◽  
Large Scale ◽  
Medical Information ◽  
State Of The Art ◽  
Generative Models ◽  
Learning Approaches

In recent years, deep learning has garnered tremendous success in a variety of application domains. This new field of machine learning has been growing rapidly and has been applied to most traditional application domains, as well as some new areas that present more opportunities. Different methods have been proposed based on different categories of learning, including supervised, semi-supervised, and un-supervised learning. Experimental results show state-of-the-art performance using deep learning when compared to traditional machine learning approaches in the fields of image processing, computer vision, speech recognition, machine translation, art, medical imaging, medical information processing, robotics and control, bioinformatics, natural language processing, cybersecurity, and many others. This survey presents a brief survey on the advances that have occurred in the area of Deep Learning (DL), starting with the Deep Neural Network (DNN). The survey goes on to cover Convolutional Neural Network (CNN), Recurrent Neural Network (RNN), including Long Short-Term Memory (LSTM) and Gated Recurrent Units (GRU), Auto-Encoder (AE), Deep Belief Network (DBN), Generative Adversarial Network (GAN), and Deep Reinforcement Learning (DRL). Additionally, we have discussed recent developments, such as advanced variant DL techniques based on these DL approaches. This work considers most of the papers published after 2012 from when the history of deep learning began. Furthermore, DL approaches that have been explored and evaluated in different application domains are also included in this survey. We also included recently developed frameworks, SDKs, and benchmark datasets that are used for implementing and evaluating deep learning approaches. There are some surveys that have been published on DL using neural networks and a survey on Reinforcement Learning (RL). However, those papers have not discussed individual advanced techniques for training large-scale deep learning models and the recently developed method of generative models.

scholarly journals Revealing new therapeutic opportunities through drug target prediction via class imbalance-tolerant machine learning

2019 ◽  
Author(s):  
Siqi Liang ◽  
Haiyuan Yu
Keyword(s):  
Machine Learning ◽  
Drug Target ◽  
Drug Targets ◽  
Class Imbalance ◽  
Target Prediction ◽  
Drug Repurposing ◽  
New Drugs ◽  
Learning Framework ◽  
Training Scheme ◽  
Drug Target Prediction

AbstractIn silicodrug target prediction provides valuable information for drug repurposing, understanding of side effects as well as expansion of the druggable genome. In particular, discovery of actionable drug targets is critical to developing targeted therapies for diseases. Here, we develop a robust method for drug target prediction by leveraging a class imbalance-tolerant machine learning framework with a novel training scheme. We incorporate novel features, including drug-gene phenotype similarity and gene expression profile similarity, that capture information orthogonal to other features. We show that our classifier achieves robust performance and is able to predict gene targets for new drugs as well as drugs that target unexplored genes. By providing newly predicted drug-target associations, we uncover novel opportunities of drug repurposing that may benefit cancer treatment through action on either known drug targets or currently undrugged genes.

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