AIMC Topic: Quantitative Structure-Activity Relationship
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QSAR Model Development for the Environmental Risk Limits and High-Risk List Identification of Phenylurea Herbicides in Aquatic Environments.
Journal of agricultural and food chemistry
Jun 9, 2025
Due to the extensive residues of phenylurea herbicides (PUHs) in the environment, it is important for the ecological risk assessment of PUHs to determine their environmental risk limits and identify the high-risk PUHs. This study derived the environm...
Machine Learning Based Quantitative Structure-Dissolution Profile Relationship.
Journal of chemical information and modeling
Jun 5, 2025
Determining accurate drug dissolution processes in the gastrointestinal tract is critical in drug discovery as dissolution profiles provide essential information for estimating the bioavailability of orally administered drugs. While various methods h...
Computational approaches in drug chemistry leveraging python powered QSPR study of antimalaria compounds by using artificial neural networks.
Scientific reports
Jun 2, 2025
The application of Machine Learning has become a revolutionary instrument in the domain of pharmaceutical research. Machine learning enables the modelling of Quantitative Structure Property Relationship, a crucial task in forecasting the physiochemic...
Prediction of reproductive and developmental toxicity using an attention and gate augmented graph convolutional network.
Scientific reports
May 25, 2025
Due to the diverse molecular structures of chemical compounds and their intricate biological pathways of toxicity, predicting their reproductive and developmental toxicity remains a challenge. Traditional Quantitative Structure-Activity Relationship ...
Novel Computational Approaches in the Discovery and Identification of Bioactive Peptides: A Bioinformatics Perspective.
Journal of agricultural and food chemistry
May 24, 2025
Bioactive peptides are protein molecules known for their specific biological functions, offering promising applications across various fields including medicine, food, and cosmetics. Traditional approaches to the investigation of bioactive peptides t...
QSPR analysis of physico-chemical and pharmacological properties of medications for Parkinson's treatment utilizing neighborhood degree-based topological descriptors.
Scientific reports
May 15, 2025
Topological indices are invariant quantitative metrics associated with a molecular graph, which characterize the bonding topology of a molecule. The main aim of analyzing topological indices is to summarize and transform chemical structural informati...
Predicting biomolecule adsorption on nanomaterials: a hybrid framework of molecular simulations and machine learning.
Nanoscale
May 2, 2025
The adsorption of biomolecules on the surface of nanomaterials (NMs) is a critical determinant of their behavior, toxicity, and efficacy in biological systems. Experimental testing of these phenomena is often costly or complicated. Computational appr...
Machine learning models for predicting configuration of modified knuckle epitope peptides of BMP-2 protein using mesoscale simulation data.
Physical chemistry chemical physics : PCCP
Apr 30, 2025
The high doses of bone morphogenetic proteins (BMPs) cause undesired side effects in skeletal tissue regeneration. An alternative approach is to use the bioactive knuckle epitope domain of BMP-2 (BMP2-KEP) with an open-arm structure as part of the pr...
Decoding the quantitative structure-activity relationship and astringency formation mechanism of oxygenated aromatic compounds.
Food research international (Ottawa, Ont.)
Apr 17, 2025
Astringency is a common sensory experience in the mouth, characterized by dryness, roughness, and puckering. Due to the inefficiency and expense of conventional astringency evaluation methods, the quantitative structure-activity relationship (QSAR) m...
Mitochondrial toxic prediction of marine alga toxins using a predictive model based on feature coupling and ensemble learning algorithms.
Toxicology mechanisms and methods
Apr 11, 2025
Alga toxins have recently emerged as environmental risk factors to multiple human health issues. Mitochondrial toxicity is an essential element in the field of ecotoxicology, it is necessary to screen and manage mitochondrial toxicants from common al...
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