Cheminformatics and artificial intelligence for accelerating agrochemical discovery

Y Djoumbou-Feunang, J Wilmot, J Kinney… - Frontiers in …, 2023 - frontiersin.org
The global cost-benefit analysis of pesticide use during the last 30 years has been
characterized by a significant increase during the period from 1990 to 2007 followed by a …

Overview of processed excipients in ocular drug delivery: Opportunities so far and bottlenecks

S Ashique, N Mishra, S Mohanto, BHJ Gowda, S Kumar… - Heliyon, 2023 - cell.com
Ocular drug delivery presents a unique set of challenges owing to the complex anatomy and
physiology of the eye. Processed excipients have emerged as crucial components in …

A benchmark dataset for machine learning in ecotoxicology

C Schür, L Gasser, F Perez-Cruz, K Schirmer… - Scientific Data, 2023 - nature.com
The use of machine learning for predicting ecotoxicological outcomes is promising, but
underutilized. The curation of data with informative features requires both expertise in …

Graph convolution networks for social media trolls detection use deep feature extraction

M Asif, M Al-Razgan, YA Ali, L Yunrong - Journal of Cloud Computing, 2024 - Springer
This study presents a novel approach to identifying trolls and toxic content on social media
using deep learning. We developed a machine-learning model capable of detecting toxic …

Quantifying the benefits of imputation over QSAR methods in toxicology data modeling

TM Whitehead, J Strickland, GJ Conduit… - Journal of Chemical …, 2023 - ACS Publications
Imputation machine learning (ML) surpasses traditional approaches in modeling toxicity
data. The method was tested on an open-source data set comprising approximately 2500 …

Towards safer pesticide management: A quantitative structure-activity relationship based hazard prediction model

G Karaduman, FK Çelik - Science of The Total Environment, 2024 - Elsevier
Pesticides are recognized as common environmental contaminants. The potential pesticide
hazard to non-target organisms, including various mammal species, is a global concern. The …

Machine learning-based prediction of fish acute mortality: implementation, interpretation, and regulatory relevance

L Gasser, C Schür, F Perez-Cruz, K Schirmer… - Environmental …, 2024 - pubs.rsc.org
Regulation of chemicals requires knowledge of their toxicological effects on a large number
of species, which has traditionally been acquired through in vivo testing. The recent effort to …

Boosting Sinh Cosh Optimizer and arithmetic optimization algorithm for improved prediction of biological activities for indoloquinoline derivatives

RA Ibrahim, MAS Aly, YS Moemen, IET El Sayed… - Chemosphere, 2024 - Elsevier
Abstract Quantitative Structure Activity Relation (QSAR) models are mathematical
techniques used to link structural characteristics with biological activities, thus considered a …

Analysis of implicit and explicit uncertainties in QSAR prediction of chemical toxicity: A case study of neurotoxicity

J Achar, JW Firman, C Tran, D Kim, MTD Cronin… - Regulatory Toxicology …, 2024 - Elsevier
Although uncertainties expressed in texts within QSAR studies can guide quantitative
uncertainty estimations, they are often overlooked during uncertainty analysis. Using …

Development and validation of an automatic machine learning model to predict abnormal increase of transaminase in valproic acid-treated epilepsy

H Ma, S Huang, F Li, Z Pang, J Luo, D Sun, J Liu… - Archives of …, 2024 - Springer
Valproic acid (VPA) is a primary medication for epilepsy, yet its hepatotoxicity consistently
raises concerns among individuals. This study aims to establish an automated machine …