AIMC Topic: Fullerenes

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High-Throughput Molecular Design of Donors and Non-Fullerene Acceptors for Organic Solar Cells Based on Convolutional Neural Networks.

Journal of chemical information and modeling Sep 16, 2025
Designing novel high-performance donor and acceptor molecules is essential for improving the power conversion efficiency (PCE) of organic solar cells (OSCs). However, conventional experimental methods for developing new materials are often time-consu...
Neural Networks, Computer Convolutional Neural Networks Organic Chemicals Solar Energy Electric Power Supplies Fullerenes
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Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives.

International journal of molecular sciences Sep 15, 2023
Fullerene derivatives (FDs) are widely used in nanomaterials production, the pharmaceutical industry and biomedicine. In the present study, we focused on the potential toxic effects of FDs on the aquatic environment. First, we analyzed the binding af...
Humans Machine Learning Animals Water Pollutants, Chemical Acetylcholinesterase Cholinesterase Inhibitors Daphnia Quantitative Structure-Activity Relationship Cyprinidae Cheminformatics Fullerenes
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Cracking the barcode of fullerene-like cortical microcolumns.

Neuroscience letters Feb 24, 2017
Artificial neural systems and nervous graph theoretical analysis rely upon the stance that the neural code is embodied in logic circuits, e.g., spatio-temporal sequences of ON/OFF spiking neurons. Nevertheless, this assumption does not fully explain ...
Humans Neural Networks, Computer Brain Animals Models, Neurological Neurons Neural Pathways Fullerenes
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In silico assessment of the acute toxicity of chemicals: recent advances and new model for multitasking prediction of toxic effect.

Mini reviews in medicinal chemistry Jan 1, 2015
The assessment of acute toxicity is one of the most important stages to ensure the safety of chemicals with potential applications in pharmaceutical sciences, biomedical research, or any other industrial branch. A huge and indiscriminate number of to...
Humans Neural Networks, Computer Computer Simulation Animals Drug Discovery Anti-HIV Agents Models, Molecular Pharmaceutical Preparations Models, Biological Thiamine Antiprotozoal Agents Tinidazole Quantitative Structure-Activity Relationship Benzylamines Heterocyclic Compounds Vitamin B Complex Databases, Pharmaceutical Cyclams Fullerenes Toxicological Phenomena
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