Revolutionizing medicinal chemistry: the application of artificial intelligence (AI) in early drug discovery

R Han, H Yoon, G Kim, H Lee, Y Lee - Pharmaceuticals, 2023 - mdpi.com
Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical
industry and research, where it has been utilized to efficiently identify new chemical entities …

Computational analyses of mechanism of action (MoA): data, methods and integration

MA Trapotsi, L Hosseini-Gerami, A Bender - RSC chemical biology, 2022 - pubs.rsc.org
The elucidation of a compound's Mechanism of Action (MoA) is a challenging task in the
drug discovery process, but it is important in order to rationalise phenotypic findings and to …

Review of machine learning and deep learning models for toxicity prediction

W Guo, J Liu, F Dong, M Song, Z Li… - Experimental …, 2023 - journals.sagepub.com
The ever-increasing number of chemicals has raised public concerns due to their adverse
effects on human health and the environment. To protect public health and the environment …

ResNet18DNN: prediction approach of drug-induced liver injury by deep neural network with ResNet18

Z Chen, Y Jiang, X Zhang, R Zheng, R Qiu… - Briefings in …, 2022 - academic.oup.com
Drug-induced liver injury (DILI) has always been the focus of clinicians and drug
researchers. How to improve the performance of the DILI prediction model to accurately …

[HTML][HTML] Using chemical and biological data to predict drug toxicity

A Liu, S Seal, H Yang, A Bender - SLAS Discovery, 2023 - Elsevier
Various sources of information can be used to better understand and predict compound
activity and safety-related endpoints, including biological data such as gene expression and …

Protection of taraxasterol against acetaminophen-induced liver injury elucidated through network pharmacology and in vitro and in vivo experiments

B Ge, R Sang, W Wang, K Yan, Y Yu, L Kong, M Yu… - Phytomedicine, 2023 - Elsevier
Background: Drug-induced liver injury (DILI) is primarily caused by drugs or their
metabolites. Acetaminophen (APAP) is an over-the-counter antipyretic analgesic that …

AI/ML models to predict the severity of drug-induced liver injury for small molecules

M Rao, V Nassiri, C Alhambra, J Snoeys… - Chemical Research …, 2023 - ACS Publications
Drug-induced liver injury (DILI), believed to be a multifactorial toxicity, has been a leading
cause of attrition of small molecules during discovery, clinical development, and …

Assessment of Drug-Induced Liver Injury through Cell Morphology and Gene Expression Analysis

V Lejal, N Cerisier, D Rouquié… - Chemical Research in …, 2023 - ACS Publications
Drug-induced liver injury (DILI) is a significant concern in drug development, often leading to
drug withdrawal. Although many studies aim to identify biomarkers and gene/pathway …

Predicting successes and failures of clinical trials with outer product–based convolutional neural network

S Seo, Y Kim, HJ Han, WC Son, ZY Hong… - Frontiers in …, 2021 - frontiersin.org
Despite several improvements in the drug development pipeline over the past decade, drug
failures due to unexpected adverse effects have rapidly increased at all stages of clinical …

Chemistry-based modeling on phenotype-based drug-induced liver injury annotation: from public to proprietary data

M Moein, M Heinonen, N Mesens… - Chemical Research …, 2023 - ACS Publications
Drug-induced liver injury (DILI) is an important safety concern and a major reason to remove
a drug from the market. Advancements in recent machine learning methods have led to a …