AIMC Topic: Pyrimidines

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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...

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...

Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis.

Journal of chemical information and modeling
Traf2-and Nck-interacting kinase (TNIK) has been implicated in fibrosis-associated signaling pathways and has recently emerged as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF). In this study, we employed an integrated strateg...

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...

In-silico investigation integrated with machine learning to identify potential inhibitors targeting AKT2: Key driver of cancer cell progression and metastasis.

Computer methods and programs in biomedicine
BACKGROUND AND OBJECTIVE: In search of a key driver for the invasive growth of cancer metastasis, AKT2 is found to be exceptionally expressed in colorectal cancer and its metastasis. Again, exceeding genomic arrangements of AKT2 can be held responsib...

Multi-omics and single-cell analysis reveals machine learning-based pyrimidine metabolism-related signature in the prognosis of patients with lung adenocarcinoma.

International journal of medical sciences
Pyrimidine metabolism is a hallmark of tumor metabolic reprogramming, while its significance in the prognostic and therapeutic implications of patients with lung adenocarcinoma (LUAD) still remains unclear. In this study, an integrated framework of...

Employing a synergistic bioinformatics and machine learning framework to elucidate biomarkers associating asthma with pyrimidine metabolism genes.

Respiratory research
BACKGROUND: Asthma, a prevalent chronic inflammatory disorder, is shaped by a multifaceted interplay between genetic susceptibilities and environmental exposures. Despite strides in deciphering its pathophysiological landscape, the intricate molecula...

Machine learning prediction and explanatory models of serious infections in patients with rheumatoid arthritis treated with tofacitinib.

Arthritis research & therapy
BACKGROUND: Patients with rheumatoid arthritis (RA) have an increased risk of developing serious infections (SIs) vs. individuals without RA; efforts to predict SIs in this patient group are ongoing. We assessed the ability of different machine learn...