AIMC Topic: Pyrazoles

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Artificial Intelligence-Driven Discovery of Pyrazolo[1,5-]pyrimidine Derivatives as Novel Phosphodiesterase 4 Inhibitors for Treating Idiopathic Pulmonary Fibrosis.

Journal of medicinal chemistry
Phosphodiesterase 4 (PDE4) has been validated as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF), a devastating interstitial lung disease lacking really effective therapeutic drugs, particularly exacerbated in the post-COVID-19...

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...

Discovery of Novel 4,5-Dihydropyrrolo[3,4-]pyrazol-6()-one-Based Tubulin Inhibitors Targeting Colchicine Binding Site with Potent Anti-Ovarian Cancer Activity.

Journal of medicinal chemistry
To address the toxicity of current microtubule inhibitors, we employed the GeminiMol deep learning model to screen the Zinc20 database, identifying a novel 4,5-dihydropyrrolo[3,4-]pyrazol-6(2)-one scaffold () targeting the colchicine binding site. Su...

A deep-learning model for predicting tyrosine kinase inhibitor response from histology in gastrointestinal stromal tumor.

The Journal of pathology
Over 90% of gastrointestinal stromal tumors (GISTs) harbor mutations in KIT or PDGFRA that can predict response to tyrosine kinase inhibitor (TKI) therapies, as recommended by NCCN (National Comprehensive Cancer Network) guidelines. However, gene seq...

Rational design and synthesis of pyrazole derivatives as potential SARS-CoV-2 M inhibitors: An integrated approach merging combinatorial chemistry, molecular docking, and deep learning.

Bioorganic & medicinal chemistry
The global impact of SARS-CoV-2 has highlighted the urgent need for novel antiviral therapies. This study integrates combinatorial chemistry, molecular docking, and deep learning to design, evaluate and synthesize new pyrazole derivatives as potentia...

Reduced response to regadenoson with increased weight: An artificial intelligence-based quantitative myocardial perfusion study.

Journal of cardiovascular magnetic resonance : official journal of the Society for Cardiovascular Magnetic Resonance
BACKGROUND: There is conflicting evidence regarding the response to a fixed dose of regadenoson in patients with high body weight. The aim of this study was to evaluate the effectiveness of regadenoson in patients with varying body weights using nove...

Pharmacokinetics of Eltrombopag in Healthy Chinese Subjects and Effect of Sex and Genetic Polymorphism on its Pharmacokinetic and Pharmacodynamic Variability.

European journal of drug metabolism and pharmacokinetics
BACKGROUND AND OBJECTIVE: Eltrombopag is the first oral, small-molecule, non-peptide thrombopoietin receptor agonist for the treatment of idiopathic thrombocytopenic purpura. This study investigated the pharmacokinetics of eltrombopag in healthy Chin...