The application of various in-silico-based approaches for the prediction of various properties of materials has been an effective alternative to experimental methods. Recently, the concepts of Quantitative structure-property relationship (QSPR) and r...
Medicinal chemistry and drug design efforts can be assisted by machine learning (ML) models that relate the molecular structure to compound properties. Such quantitative structure-property relationship models are generally trained on large data sets ...
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...
Journal of chemical information and modeling
Jan 29, 2024
Artificial Neural Networks (ANNs) are transforming how we understand chemical mixtures, providing an expressive view of the chemical space and multiscale processes. Their hybridization with physical knowledge can bridge the gap between predictivity a...
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...
Molecular recognition is fundamental in biology, underpinning intricate processes through specific protein-ligand interactions. This understanding is pivotal in drug discovery, yet traditional experimental methods face limitations in exploring the va...
Journal of biomolecular structure & dynamics
Dec 26, 2023
Methicillin-resistant Staphylococcus aureus (MRSA) is a notorious pathogen that has emerged as a serious global health concern over the past few decades. Staphylococcal accessory regulator A (SarA) and 4,4'-diapophytoene synthase (CrtM) play a crucia...
Journal of biomolecular structure & dynamics
Dec 14, 2023
Evidence from clinical and experimental investigations reveals the role of AKT in oral cancer, which has led to the development of therapeutic and pharmacological medications for inhibiting AKT protein. Despite prodigious effort, researchers are sear...
Environmental pollution (Barking, Essex : 1987)
Dec 8, 2023
The continuously increased production of various chemicals and their release into environments have raised potential negative effects on ecological health. However, traditional labor-intensive assessment methods cannot effectively and rapidly evaluat...