Quantitative structure - activity relationship (QSAR) modelling is widely used in medicinal chemistry and regulatory decision making. The large amounts of data collected in recent years in materials and life sciences projects provide a solid foundati...
Artificial intelligence (AI)-based computational techniques allow rapid exploration of the chemical space. However, representation of the compounds into computational-compatible and detailed features is one of the crucial steps for quantitative struc...
Toxicological sciences : an official journal of the Society of Toxicology
Aug 25, 2022
Machine learning and artificial intelligence approaches have revolutionized multiple disciplines, including toxicology. This review summarizes representative recent applications of machine learning and artificial intelligence approaches in different ...
The artificial intelligence-based prediction of the mechanical properties derived from the tensile test plays a key role in assessing the application profile of new polymeric materials, especially in the design stage, prior to synthesis. This strateg...
SAR and QSAR in environmental research
Jan 1, 2022
We have considered a series of 235 compounds technically classified as solvents. Chemically, they belong to different classes. Their potential developmental toxicity was evaluated using two models available on platform VEGA HUB; model CAESAR and the ...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
ADMET (absorption, distribution, metabolism, excretion, and toxicity) describes a drug molecule's pharmacokinetics and pharmacodynamics properties. ADMET profile of a bioactive compound can impact its efficacy and safety. Moreover, efficacy and safet...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
Quantitative structure-activity relationship (QSAR) models are routinely applied computational tools in the drug discovery process. QSAR models are regression or classification models that predict the biological activities of molecules based on the f...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2022
The well-known concept of quantitative structure-activity relationships (QSAR) has been gaining significant interest in the recent years. Data, descriptors, and algorithms are the main pillars to build useful models that support more efficient drug d...