Journal of chemical information and modeling
Nov 6, 2025
Inverse molecular design faces significant challenges due to vast chemical space and complex property requirements. While language models show promise for molecular generation, they struggle with validity, multi-property optimization, and structural ...
Colorectal cancer (CRC) is a major global health issue. Despite advancements in treatment, CRC patients still face challenges of metastasis and variable prognosis. Circulating tumor cells (CTCs) shed from the primary tumor into the peripheral blood c...
Crohn's disease (CD) is a chronic inflammatory bowel disease with an unknown etiology. Ubiquitination plays a significant role in the pathogenesis of CD. This study aimed to explore the functional roles of ubiquitination-related genes in CD. Differen...
Butyric acid (BA) can potentially enhance the function of the intestinal barrier. However, the mechanisms by which BA protects the intestinal mucosal barrier remain to be elucidated. Given that the Ras homolog gene family, member A (RhoA)/Rho-associa...
Journal of chemical information and modeling
Nov 20, 2024
Machine learning (ML) techniques are being widely implemented to fill the gap in simple molecular design guidelines for newer therapeutic modalities in the extended and beyond rule of five chemical space (eRo5, bRo5). These ML techniques predict mole...
BACKGROUND: Lanthanide-based nanomaterials offer a promising alternative for cancer therapy because of their selectivity and effectiveness, which can be modified and predicted by leveraging the improved accuracy and enhanced decision-making of machin...
Plastic pollution, driven by micro- and nanoplastics (MNPs), poses a major environmental threat, exposing humans through various routes. Despite human colorectal adenocarcinoma Caco-2 cells being used as an in vitro model for studying the intestinal ...
BACKGROUND: Increasing epidemiologic studies have shown a positive correlation between obesity and chronic diarrhea. Nevertheless, the precise etiology remains uncertain.
PURPOSE: Recently, there has been rapid development in model-informed drug development, which has the potential to reduce animal experiments and accelerate drug discovery. Physiologically based pharmacokinetic (PBPK) and machine learning (ML) models ...
Novel p-coumaric acid microemulsion systems were developed to circumvent its absorption and bioavailability challenges. Simplex-lattice mixture design and machine learning methods were employed for optimization. Two optimized formulations were charac...
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