Advanced Science, EarlyView.The ABCABC stacking sequence in 2D ZnIn2S4 nanosheets creates intrinsic non‐centrosymmetry, enabling robust piezocatalysis under weak mechanical agitation. The nanosheets achieve a H2O2 yield of 276.7 µmol g−1 h−1 and uranium extraction capacity of 763.2 mg g−1 via a dual mechanism of direct piezoreduction and in situ H2O2 complexation.
Song Li +6 more
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Evaluating AI-Generated Molecules for Drug Discovery: From Generic Metrics to Translational Readiness. [PDF]
Int J Mol SciLiu X, Liu H.
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A Site-Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design. [PDF]
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Mutation-Aware Machine Learning Framework for Predicting Binding Affinity of Nirmatrelvir Analogs Targeting Coronavirus Main Proteases. [PDF]
MoleculesRahman MS, Hasan MM, M Islam S.
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Hyperspectral imaging and machine learning for rapid sensing and visualized retrieval of soil nutrients in high-latitude tea-growing regions. [PDF]
Front Plant SciLiu X +7 more
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Machine learning-based regression analysis of cyclopentane and cyclohexane molecular graphs. [PDF]
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MD-Transformer: Multimodal Integration of ProtBERT Embeddings and Physicochemical Descriptors for Protein-Protein Interface Residue Prediction. [PDF]
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Prediction of Physicochemical Properties
Methods in Molecular Biology, 2012Physicochemical properties are key factors in controlling the interactions of xenobiotics with living organisms. Computational approaches to toxicity prediction therefore generally rely to a very large extent on the physicochemical properties of the query compounds.
John C Dearden
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Prediction of physicochemical properties of compounds.
, 2018 The knowledge of physical and chemical properties of a compound is required for understanding and modeling the action of a compound in drug discovery, environmental chemistry, and other chemical industries. This chapter first provides an overview of typical methods for the prediction of physicochemical properties and gives a more detailed analysis of ...
Tetko, I.V., Yan, A., Gasteiger, J.
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This document aims at reviewing the molecular modeling approaches available as a fast and reliable alternative approach to experiments for the physicochemical properties required by the REACH regulation.
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