Substance toxicity prediction adopts AI computational toxicology methodologies and technologies to estimate and assess adverse effects that chemical substances may exert on organisms. By developing correlation models between the molecular structures and toxic properties of chemical compounds, QSAR or read-across approaches are applied to predict substance toxicity, enabling rapid toxicity prediction and screening of a large number of compounds.
(Quantitative) Structure-Activity Relationship, is a computational modeling approach that establishes correlations between substance effect and molecular descriptors, enabling qualitatively and quantitatively predict the substances' physical and chemical properties, toxicity, ecotoxicity, and environmental behavior properties of substances, as well as their functional attributes, based on their chemical structure. (Q)SAR was first applied in drug and pesticide research and development.In recent years, it has been widely used for substance toxicity prediction, experimental outcome forecasting and the design of green alternative chemicals.
Molecular simulation generally refers to computational techniques that model molecular properties and reactions using computers. Simulation results can explain experimental observations, reveal mechanisms of microscopic processes, assist in experimental design, and predict molecular properties. (With the gradual refinement of computational chemistry theories and the rapid development of high-performance computing, molecular simulations will play an increasingly important role in the fields of environmental computational chemistry and computational toxicology.)The three common molecular simulation approaches are quantum mechanics (QM), molecular mechanics (MM), and the hybrid QM/MM method.
We provide access to globally recognized software and databases, including Leadscope, DEREK, QSAR Toolbox, Toxtree, Danish QSAR Database, VEGA, T.E.S.T, and EPI Suite.
Computational toxicology methods includes basic knowledge, regulatory supervision, software training and molecular simulation. It is mainly presented in video situations, and part of the software operation tutorial content is presented in PPT/PDF situations. Due to copyright factors, the content of training videos and documents here mainly comes from official management agencies and software suppliers, and the language and text are mainly English.
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