AIMC Topic: Carboxylic Acids
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Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and Beyond.
Journal of chemical information and modeling
Feb 7, 2025
Carbon dioxide (CO) can be transformed into valuable chemical building blocks, including C2-carboxylated 1,3-azoles, which have potential applications in pharmaceuticals, cosmetics, and pesticides. However, only a small fraction of the millions of av...
Molecular partition coefficient from machine learning with polarization and entropy embedded atom-centered symmetry functions.
Physical chemistry chemical physics : PCCP
Oct 5, 2022
Efficient prediction of the partition coefficient (log ) between polar and non-polar phases could shorten the cycle of drug and materials design. In this work, a descriptor, named 〈 - ACSFs〉, is proposed to take the explicit polarization effects in t...
Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of -Sulfonylimines toward Fast Multicomponent Reactions.
Organic letters
Oct 19, 2020
We introduce chemical reactivity flowcharts to help chemists interpret reaction outcomes using statistically robust machine learning models trained on a small number of reactions. We developed fast sulfonylimine multicomponent reactions for understan...
Deep learning detection of prostate cancer recurrence with F-FACBC (fluciclovine, Axumin®) positron emission tomography.
European journal of nuclear medicine and molecular imaging
Jun 17, 2020
PURPOSE: To evaluate the performance of deep learning (DL) classifiers in discriminating normal and abnormal F-FACBC (fluciclovine, Axumin®) PET scans based on the presence of tumor recurrence and/or metastases in patients with prostate cancer (PC) a...
Sonochemical-solvothermal synthesis of guanine embedded copper based metal-organic framework (MOF) and its effect on oprD gene expression in clinical and standard strains of Pseudomonas aeruginosa.
Ultrasonics sonochemistry
Nov 26, 2017
The guanine incropped Cu based metal-organic framework (Guanine-Cu-MOF) was synthesized by facile one-step sonochemical method by simply mixing of 4-4, biphenyldicarboxylic, guanine and copper nitrate (Bio-Cu-Hbpdc-Gu). The prepared guanine-MOF was c...
Maternal serum concentrations of perfluoroalkyl acids in five international birth cohorts.
International journal of hygiene and environmental health
Dec 23, 2016
BACKGROUND: Perfluoroalkyl acids (PFAAs) are persistent and bioaccumulating compounds, which are spread all over the globe. We aimed to compare the PFAA concentrations in serum from pregnant women in five birth cohorts from four countries (Denmark, C...
Correlation between degradation pathway and toxicity of acetaminophen and its by-products by using the electro-Fenton process in aqueous media.
Chemosphere
Dec 21, 2016
The evolution of the degradation by-products of an acetaminophen (ACE) solution was monitored by HPLC-UV/MS and IC in parallel with its ecotoxicity (Vibrio fischeri 81.9%, Microtox screening tests) during electro-Fenton (EF) oxidation performed on ca...
Formulation and solid state characterization of carboxylic acid-based co-crystals of tinidazole: An approach to enhance solubility.
Polimery w medycynie
Jan 1, 2018
BACKGROUND: Tinidazole (TNZ) is an anti-parasite drug used in the treatment of a variety of amebic and parasitic infections. It has low solubility in aqueous media and is categorized under Class II of the Biopharmaceutical Classification System.
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