Chemical oxidation is pivotal in remediating organic pollutants in aquatic systems; however, it frequently yields transformation products (TPs) with potential toxicological profiles surpassing those of the parent pollutants. Comprehensive identificat...
Chemicals are misused and released into the environment, causing adverse effects on people and ecosystems. Assessing the potential environmental risks of these chemicals before their use is crucial. The bioconcentration factor (BCF) is a key paramete...
Journal of chemical information and modeling
Jul 14, 2025
A range of generative machine learning models for the design of novel molecules and materials have been proposed in recent years. Models that can generate three-dimensional structures are particularly suitable for quantum chemistry workflows, enablin...
Accurate predictions of druggability and bioactivities of compounds are desirable to reduce the high cost and time of drug discovery. After more than five decades of continuing developments, quantitative structure-activity relationship (QSAR) methods...
Quantum mechanical predictive modelling in chemistry and biology is often hindered by the long time scales and large system sizes required of the computational model. Here, we employ the kernel regression machine learning technique to construct an an...
Combinatorial chemistry & high throughput screening
Jan 1, 2018
AIM AND OBJECTIVE: A metabolic pathway is an important type of biological pathway, which is composed of a series of chemical reactions. It provides essential molecules and energies for living organisms. To date, several metabolic pathways have been u...
Water science and technology : a journal of the International Association on Water Pollution Research
Apr 1, 2017
Hydrothermal liquefaction is a promising technology to convert wet biomass into bio-oil. However, post-hydrothermal liquefaction wastewater (PHWW) is also produced during the process. This wastewater contains a high concentration of organic compounds...
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