Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
Oct 12, 2022
Nitroaromatic compounds (NACs) represent a significant source of organic pollutants in the environment. In this study, a well-rounded dataset containing 371 NACs with rat oral median lethal doses (LD) was developed. Based on the dataset, binary and m...
In the recent COVID-19 pandemic, SARS-CoV-2 infection spread worldwide. The 3C-like protease (3CLpro) is a promising drug target for SARS-CoV-2. We constructed a deep learning-based convolutional neural network-quantitative structure-activity relat...
Engineered nanomaterials (ENMs) are ubiquitous nowadays, finding their application in different fields of technology and various consumer products. Virtually any chemical can be manipulated at the nano-scale to display unique characteristics which ma...
In order to predict the anti-gastric cancer effect of [1,2,3]triazolo[4,5-d]pyrimidine derivatives (1,2,3-TPD), quantitative structure-activity relationship (QSAR) studies were performed. Based on five descriptors selected from descriptors pool, four...
Journal of chemical information and modeling
Jun 8, 2022
Accurate estimation of the synthetic accessibility of small molecules is needed in many phases of drug discovery. Several expert-crafted scoring methods and descriptor-based quantitative structure-activity relationship (QSAR) models have been develop...
Environmental pollution (Barking, Essex : 1987)
Jun 7, 2022
Facing billions of tons of pollutants entering the ocean each year, aquatic toxicity is becoming a crucial endpoint for evaluating chemical adverse effects on ecosystems. Notably, huge amount of toxic chemicals at environmental relevant doses can cau...
Recently, research on the development of artificial intelligence (AI)-based computational toxicology models that predict toxicity without the use of animal testing has emerged because of the rapid development of computer technology. Various computati...
BACKGROUND: Drug discovery is time-consuming and costly. Machine learning, especially deep learning, shows great potential in quantitative structure-activity relationship (QSAR) modeling to accelerate drug discovery process and reduce its cost. A big...
Chromosome aberration (CA) is a serious genotoxicity of a compound, leading to carcinogenicity and developmental side effects. In the present manuscript, we developed a QSAR model for CA prediction using artificial intelligence methodologies. The rel...