Artificial intelligence for drug discovery: are we there yet?

C Hasselgren, TI Oprea - Annual Review of Pharmacology and …, 2024‏ - annualreviews.org
Drug discovery is adapting to novel technologies such as data science, informatics, and
artificial intelligence (AI) to accelerate effective treatment development while reducing costs …

[HTML][HTML] A review on machine learning approaches and trends in drug discovery

P Carracedo-Reboredo, J Liñares-Blanco… - Computational and …, 2021‏ - Elsevier
Drug discovery aims at finding new compounds with specific chemical properties for the
treatment of diseases. In the last years, the approach used in this search presents an …

Machine learning approaches and databases for prediction of drug–target interaction: a survey paper

M Bagherian, E Sabeti, K Wang… - Briefings in …, 2021‏ - academic.oup.com
The task of predicting the interactions between drugs and targets plays a key role in the
process of drug discovery. There is a need to develop novel and efficient prediction …

Machine learning for integrating data in biology and medicine: Principles, practice, and opportunities

M Zitnik, F Nguyen, B Wang, J Leskovec… - Information …, 2019‏ - Elsevier
New technologies have enabled the investigation of biology and human health at an
unprecedented scale and in multiple dimensions. These dimensions include a myriad of …

Identifying drug–target interactions based on graph convolutional network and deep neural network

T Zhao, Y Hu, LR Valsdottir, T Zang… - Briefings in …, 2021‏ - academic.oup.com
Identification of new drug–target interactions (DTIs) is an important but a time-consuming
and costly step in drug discovery. In recent years, to mitigate these drawbacks, researchers …

A network integration approach for drug-target interaction prediction and computational drug repositioning from heterogeneous information

Y Luo, X Zhao, J Zhou, J Yang, Y Zhang… - Nature …, 2017‏ - nature.com
The emergence of large-scale genomic, chemical and pharmacological data provides new
opportunities for drug discovery and repositioning. In this work, we develop a computational …

Machine learning for drug-target interaction prediction

R Chen, X Liu, S **, J Lin, J Liu - Molecules, 2018‏ - mdpi.com
Identifying drug-target interactions will greatly narrow down the scope of search of candidate
medications, and thus can serve as the vital first step in drug discovery. Considering that in …

An end-to-end heterogeneous graph representation learning-based framework for drug–target interaction prediction

J Peng, Y Wang, J Guan, J Li, R Han… - Briefings in …, 2021‏ - academic.oup.com
Accurately identifying potential drug–target interactions (DTIs) is a key step in drug
discovery. Although many related experimental studies have been carried out for identifying …

Supervised graph co-contrastive learning for drug–target interaction prediction

Y Li, G Qiao, X Gao, G Wang - Bioinformatics, 2022‏ - academic.oup.com
Abstract Motivation Identification of Drug–Target Interactions (DTIs) is an essential step in
drug discovery and repositioning. DTI prediction based on biological experiments is time …

Affinity2Vec: drug-target binding affinity prediction through representation learning, graph mining, and machine learning

MA Thafar, M Alshahrani, S Albaradei, T Gojobori… - Scientific reports, 2022‏ - nature.com
Drug-target interaction (DTI) prediction plays a crucial role in drug repositioning and virtual
drug screening. Most DTI prediction methods cast the problem as a binary classification task …