AIMC Topic: Oxidoreductases
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Machine learning reveals genes impacting oxidative stress resistance across yeasts.
Nature communications
Jul 1, 2025
Reactive oxygen species (ROS) are highly reactive molecules encountered by yeasts during routine metabolism and during interactions with other organisms, including host infection. Here, we characterize the variation in resistance to the ROS-inducing ...
ESM-Ezy: a deep learning strategy for the mining of novel multicopper oxidases with superior properties.
Nature communications
Apr 6, 2025
The UniProt database is a valuable resource for biocatalyst discovery, yet predicting enzymatic functions remains challenging, especially for low-similarity sequences. Identifying superior enzymes with enhanced catalytic properties is even harder. To...
Design and performance analysis of multi-enzyme activity-doped nanozymes assisted by machine learning.
Colloids and surfaces. B, Biointerfaces
Dec 19, 2024
Traditional design approaches for nanozymes typically rely on empirical methods and trial-and-error, which hampers systematic optimization of their structure and performance, thus limiting the efficiency of developing innovative nanozymes. This study...
AI-Powered Knowledge Base Enables Transparent Prediction of Nanozyme Multiple Catalytic Activity.
The journal of physical chemistry letters
May 23, 2024
Nanozymes are unique materials with many valuable properties for applications in biomedicine, biosensing, environmental monitoring, and beyond. In this work, we developed a machine learning (ML) approach to search for new nanozymes and deployed a web...
Machine learning assisted methods for the identification of low toxicity inhibitors of Enoyl-Acyl Carrier Protein Reductase (InhA).
Computational biology and chemistry
Feb 20, 2024
Tuberculosis (TB) is one of the life-threatening infectious diseases with prehistoric origins and occurs in almost all habitable parts of the world. TB mainly affects the lungs, and its etiological agent is Mycobacterium tuberculosis (Mtb). In 2022, ...
NIFtHool: an informatics program for identification of NifH proteins using deep neural networks.
F1000Research
Feb 9, 2022
Atmospheric nitrogen fixation carried out by microorganisms has environmental and industrial importance, related to the increase of soil fertility and productivity. The present work proposes the development of a new high precision system that allows ...
Generating functional protein variants with variational autoencoders.
PLoS computational biology
Feb 26, 2021
The vast expansion of protein sequence databases provides an opportunity for new protein design approaches which seek to learn the sequence-function relationship directly from natural sequence variation. Deep generative models trained on protein sequ...
Effects of corn straw on dissipation of polycyclic aromatic hydrocarbons and potential application of backpropagation artificial neural network prediction model for PAHs bioremediation.
Ecotoxicology and environmental safety
Oct 10, 2019
In order to provide a viable option for remediation of PAHs-contaminated soils, a greenhouse experiment was conducted to assess the effect of corn straw amendment (1%, 2%, 4% or 6%, w/w) on dissipation of aged polycyclic aromatic hydrocarbons (PAHs) ...
Multiclassification Prediction of Enzymatic Reactions for Oxidoreductases and Hydrolases Using Reaction Fingerprints and Machine Learning Methods.
Journal of chemical information and modeling
May 21, 2018
Drug metabolism is a complex procedure in the human body, including a series of enzymatically catalyzed reactions. However, it is costly and time consuming to investigate drug metabolism experimentally; computational methods are hence developed to pr...
Antileishmanial activity of novel indolyl-coumarin hybrids: Design, synthesis, biological evaluation, molecular docking study and in silico ADME prediction.
Bioorganic & medicinal chemistry letters
Dec 24, 2015
In present work we have designed and synthesized total twelve novel 3-(3-(1H-indol-3-yl)-3-phenylpropanoyl)-4-hydroxy-2H-chromen-2-one derivatives 13(a-l) using Ho(3+) doped CoFe2O4 nanoparticles as catalyst and evaluated for their potential antileis...
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