AIMC Topic: Biotransformation

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Optimization of a Novel Engineered Ecosystem Integrating Carbon, Nitrogen, Phosphorus, and Sulfur Biotransformation for Saline Wastewater Treatment Using an Interpretable Machine Learning Approach.

Environmental science & technology Jul 10, 2024
The denitrifying sulfur (S) conversion-associated enhanced biological phosphorus removal (DS-EBPR) process for treating saline wastewater is characterized by its unique microbial ecology that integrates carbon (C), nitrogen (N), phosphorus (P), and S...
Wastewater Ecosystem Waste Disposal, Fluid Machine Learning Sulfur Carbon Nitrogen Denitrification Biotransformation Phosphorus
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MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database.

International journal of molecular sciences Jul 4, 2023
The prediction of drug metabolism is attracting great interest for the possibility of discarding molecules with unfavorable ADME/Tox profile at the early stage of the drug discovery process. In this context, artificial intelligence methods can genera...
Artificial Intelligence Databases, Factual Biotransformation Chemical Phenomena
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GutBug: A Tool for Prediction of Human Gut Bacteria Mediated Biotransformation of Biotic and Xenobiotic Molecules Using Machine Learning.

Journal of molecular biology Mar 22, 2023
Dietary components and bioactive molecules present in functional foods and nutraceuticals provide various beneficial effects including modulation of host gut microbiome. These metabolites along with orally administered drugs can be potentially bio-tr...
Xenobiotics Pharmaceutical Preparations Biotransformation Humans Bacteria Gastrointestinal Microbiome Machine Learning
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GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics.

Chemical research in toxicology Aug 26, 2020
Predicting the structures of metabolites formed in humans can provide advantageous insights for the development of drugs and other compounds. Here we present GLORYx, which integrates machine learning-based site of metabolism (SoM) prediction with rea...
Xenobiotics Molecular Structure Biotransformation Toxicity Tests Humans Machine Learning
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Prediction of the Formation of Reactive Metabolites by A Novel Classifier Approach Based on Enrichment Factor Optimization (EFO) as Implemented in the VEGA Program.

Molecules (Basel, Switzerland) Nov 13, 2018
The study is aimed at developing linear classifiers to predict the capacity of a given substrate to yield reactive metabolites. While most of the hitherto reported predictive models are based on the occurrence of known structural alerts (e.g., the pr...
Machine Learning Algorithms Biotransformation Pharmacological and Toxicological Phenomena Models, Statistical
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A novel electrochemiluminescence sensor coupled with capillary electrophoresis for simultaneous determination of quinapril hydrochloride and its metabolite quinaprilat hydrochloride in human plasma.

Talanta Nov 4, 2017
A novel electrochemiluminescence (ECL) sensor with composite consisted of silica-sol, Zinc oxide nanoparticles (ZnO NPs), polyvinylpyrrolidone (PVP) and tris(2, 2'-bipyridine) ruthenium (II) was constructed. A new method for simultaneous determinatio...
Zinc Oxide Povidone Electrophoresis, Capillary Buffers Electrodes Metal Nanoparticles Limit of Detection Luminescent Measurements Silicon Dioxide Electrochemical Techniques Tetrahydroisoquinolines Humans Biotransformation Coordination Complexes Antihypertensive Agents Calibration 2,2'-Dipyridyl Quinapril
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Ultrasound-assisted d-tartaric acid whole-cell bioconversion by recombinant Escherichia coli.

Ultrasonics sonochemistry Nov 2, 2017
d-Tartaric acid has wide range of application in the pharmaceutical industry and scarcely exists in nature. In this study, cis-epoxysuccinate hydrolase (CESH)-containing Escherichia coli was used to perform whole-cell bioconversion of cis-epoxysuccin...
Biotransformation Hydrolases Escherichia coli Tartrates Biocatalysis Cell Membrane Permeability Kinetics Cloning, Molecular Biotechnology Ultrasonic Waves
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Enhanced d-tagatose production by spore surface-displayed l-arabinose isomerase from isolated Lactobacillus brevis PC16 and biotransformation.

Bioresource technology Oct 3, 2017
In the present study, a new strain of Lactobacillus brevis producing d-tagatose was isolated and identified. Then, the l-arabinose isomerase (L-AI) of this strain was displayed on the spore surface of Bacillus subtilis DB403 by using an anchoring pro...
4-Chloro-7-nitrobenzofurazan Hexoses Levilactobacillus brevis Spores, Bacterial Galactose Biotransformation Lysine Aldose-Ketose Isomerases
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DeepMBEnzy: An AI-Driven Database of Mycotoxin Biotransformation Enzymes.

Journal of agricultural and food chemistry May 28, 2025
Mycotoxins are toxic fungal metabolites that pose significant health risks. Enzyme biotransformation is a promising option for detoxifying mycotoxins and for elucidating their intracellular metabolism. However, few mycotoxin-biotransformation enzymes...
Databases, Factual Mycotoxins Biotransformation Fungi Fungal Proteins Deep Learning Enzymes
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Machine Learning in Early Prediction of Metabolism of Drugs.

Methods in molecular biology (Clifton, N.J.) Jan 1, 2025
Machine learning (ML) has increasingly been applied to predict properties of drugs. Particularly, metabolism can be predicted with ML methods, which can be exploited during drug discovery and development. The prediction of metabolism is a crucial bot...
Pharmaceutical Preparations Biotransformation Drug Discovery Drug Development Humans Computer Simulation Animals Machine Learning
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