AIMC Topic: Nitriles

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AI-driven discovery of antiretroviral drug bictegravir and etravirine as inhibitors against monkeypox and related poxviruses.

Communications biology
Monkeypox virus (MPXV) caused the 2022-2023 global mpox and the concurrent outbreaks in Africa, disproportionately affecting immunocompromised individuals such as people living with HIV. With no approved treatment available, we developed a robust art...

Identification of genes related to the effects of bicalutamide and zoladex on benign prostatic hyperplasia.

Scientific reports
Existing research indicates that bicalutamide and zoladex show significant potential in treating prostate cancer. However, in the clinical application of treating benign prostatic hyperplasia (BPH), it is limited due to relatively severe side effects...

Autonomous artificial intelligence prescribing a drug to prevent severe acute graft-versus-host disease in HLA-haploidentical transplants.

Nature communications
Autonomous artificial intelligence (AI) models for deciding treatment strategies are available but rarely applied prospectively in clinical settings. Here we present a prospective study of deploying daGOAT, an algorithm we have developed, as a condit...

Atomic Ga Site Enables Photonanozymes with Specific Inhibition Modes for Primary Drug Screening.

Analytical chemistry
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
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
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
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
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
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...