AIMC Topic: Nitriles
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Atomic Ga Site Enables Photonanozymes with Specific Inhibition Modes for Primary Drug Screening.
Analytical chemistry
Jun 10, 2025
Enzyme inhibition plays a crucial role in drug discovery by governing interactions between molecules and distinct enzymatic sites, facilitating the identification of early drug candidates. However, most nanozymes have been limited to single active si...
Design and synthesis of a new recyclable nanohydrogel based on chitosan for Deltamethrin removal from aqueous solutions: Optimization and modeling by RSM-ANN.
International journal of biological macromolecules
Nov 27, 2024
In this study, a new magnetic biocompatible hydrogel was synthesized as an adsorbent for Deltamethrin pesticide removal. The optimal conditions and adsorption process of Deltamethrin by chitosan/polyacrylic acid/FeO nanocomposite hydrogel was studied...
Medication Prescription Policy for US Veterans With Metastatic Castration-Resistant Prostate Cancer: Causal Machine Learning Approach.
JMIR medical informatics
Nov 19, 2024
BACKGROUND: Prostate cancer is the second leading cause of death among American men. If detected and treated at an early stage, prostate cancer is often curable. However, an advanced stage such as metastatic castration-resistant prostate cancer (mCRP...
Machine learning assessment of vildagliptin and linagliptin effectiveness in type 2 diabetes: Predictors of glycemic control.
PloS one
Aug 26, 2024
OBJECTIVE: Differential effects of linagliptin and vildagliptin may help us personalize treatment for Type 2 Diabetes Mellitus (T2DM). The current study compares the effect of these drugs on glycated hemoglobin (HbA1c) in an artificial neural network...
Prediction of g-CN-based photocatalysts in tetracycline degradation based on machine learning.
Chemosphere
Jun 17, 2024
Investigating the effects of g-CN-based photocatalysts on experimental parameters during tetracycline (TC) degradation can be helpful in discovering the optimal parameter combinations to improve the degradation efficiencies in general. Machine learni...
Light-driven carbon nitride microswimmers with propulsion in biological and ionic media and responsive on-demand drug delivery.
Science robotics
Jan 19, 2022
We propose two-dimensional poly(heptazine imide) (PHI) carbon nitride microparticles as light-driven microswimmers in various ionic and biological media. Their high-speed (15 to 23 micrometer per second; 9.5 ± 5.4 body lengths per second) swimming in...
Network-based screen in iPSC-derived cells reveals therapeutic candidate for heart valve disease.
Science (New York, N.Y.)
Dec 10, 2020
Mapping the gene-regulatory networks dysregulated in human disease would allow the design of network-correcting therapies that treat the core disease mechanism. However, small molecules are traditionally screened for their effects on one to several o...
Mice
Disease Models, Animal
Mice, Inbred C57BL
Calcinosis
Aortic Valve Stenosis
Aortic Valve
Drug Evaluation, Preclinical
Thiazoles
Animals
Drug Discovery
RNA-Seq
Gene Regulatory Networks
Humans
Machine Learning
Algorithms
Receptor, Notch1
Haploinsufficiency
Aortic Valve Disease
Gene Expression Regulation
Nitriles
Small Molecule Libraries
Induced Pluripotent Stem Cells
Machine learning-based prediction of enzyme substrate scope: Application to bacterial nitrilases.
Proteins
Nov 10, 2020
Predicting the range of substrates accepted by an enzyme from its amino acid sequence is challenging. Although sequence- and structure-based annotation approaches are often accurate for predicting broad categories of substrate specificity, they gener...
Label-Free Quantification of Pharmacokinetics in Skin with Stimulated Raman Scattering Microscopy and Deep Learning.
The Journal of investigative dermatology
Jul 22, 2020
The treatment of inflammatory skin conditions relies on a deep understanding of how drugs and tissue behave and interact. Although numerous methods have been developed that aim to follow and quantify topical drug pharmacokinetics, these tools can com...
Data-Driven Modeling of the Bicalutamide Dissolution from Powder Systems.
AAPS PharmSciTech
Mar 31, 2020
Low solubility of active pharmaceutical compounds (APIs) remains an important challenge in dosage form development process. In the manuscript, empirical models were developed and analyzed in order to predict dissolution of bicalutamide (BCL) from sol...
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