Revolutionizing medicinal chemistry: the application of artificial intelligence (AI) in early drug discovery
Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical
industry and research, where it has been utilized to efficiently identify new chemical entities …
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
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 …
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
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 …
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 …
researchers. How to improve the performance of the DILI prediction model to accurately …
[HTML][HTML] Using chemical and biological data to predict drug toxicity
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 …
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 …
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 …
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 …
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 …
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 …
a drug from the market. Advancements in recent machine learning methods have led to a …