SAR and QSAR in environmental research
Jul 15, 2024
Histone deacetylase 6 (HDAC6) is a promising drug target for the treatment of human diseases such as cancer, neurodegenerative diseases (in particular, Alzheimer's disease), and multiple sclerosis. Considerable attention is paid to the development of...
SAR and QSAR in environmental research
Apr 9, 2024
In this study, we focus on the development of Quantitative Structure-Property Relationship (QSPR) models to predict the critical micelle concentration (CMC) for per- and polyfluoroalkyl substances (PFASs). Experimental CMC values for both fluorinated...
SAR and QSAR in environmental research
Feb 19, 2024
The autoignition temperature (AIT) serves as a crucial indicator for assessing the potential hazards associated with a chemical substance. In order to gain deeper insights into model performance and facilitate the establishment of effective methodolo...
SAR and QSAR in environmental research
Feb 5, 2024
Transfer learning is a machine learning technique that works well with chemical endpoints, with several papers confirming its efficiency. Although effective, because the choice of source/assistant tasks is non-trivial, the application of this techniq...
SAR and QSAR in environmental research
Jan 29, 2024
In cheminformatics, molecular fingerprints (FPs) are used in various tasks such as regression and classification. However, predictive models often underutilize Morgan FP for regression and related tasks in machine learning. This study introduced desc...
SAR and QSAR in environmental research
Sep 7, 2023
Prior to the manufacture of new chemicals, regulations mandate a thorough review of the chemicals under risk management. This review involves evaluating their effects on the environment and human health. To assess these effects, a review report that ...
SAR and QSAR in environmental research
Sep 6, 2023
Ecotoxicological safety assessment of chemicals requires toxicity data on multiple species, despite the general desire of minimizing animal testing. Predictive models, specifically machine learning (ML) methods, are one of the tools capable of solvin...
SAR and QSAR in environmental research
Nov 3, 2021
Phosphodiesterase 5 (PDE5) falls under a broad category of metallohydrolase enzymes responsible for the catalysis of the phosphodiesterase bond, and thus it can terminate the action of cyclic guanosine monophosphate (cGMP). Overexpression of this enz...
SAR and QSAR in environmental research
Mar 18, 2021
DNA replication is not only the basis of biological inheritance but also the most fundamental process in all living organisms. It plays a crucial role in the cell-division cycle and gene expression regulation. Hence, the accurate identification of th...
SAR and QSAR in environmental research
Feb 1, 2021
Tyrosinase is a key rate-limiting enzyme in the process of melanin synthesis, which is closely related to human pigmentation disorders. Tyrosinase inhibitors can down-regulate tyrosinase to effectively reduce melanin synthesis. In this work, we condu...