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Beyond the Dailey-Townes Model: Chemical Information from the Electric Field Gradient.
J Phys Chem A
January 2025
Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS - Université Toulouse III-Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse, France.
In this work, we reexamine the Dailey-Townes model by systematically investigating the electric field gradient (EFG) in various chlorine compounds, dihalogens, and the uranyl ion (). Through the use of relativistic molecular calculations and projection analysis, we decompose the EFG expectation value in terms of atomic reference orbitals. We show how the Dailey-Townes model can be seen as an approximation to our projection analysis.
View Article and Find Full Text PDFArtificial Intelligence-Powered Human Epidermal Growth Factor Receptor 2 and Tumor Microenvironment Analysis in Human Epidermal Growth Factor Receptor 2-Amplified Metastatic Colorectal Cancer: Exploratory Analysis of Phase II TRIUMPH Trial.
JCO Precis Oncol
January 2025
Translational Research Support Office, National Cancer Center Hospital East, Chiba, Japan.
Purpose: Human epidermal growth factor receptor 2 (HER2)-targeted therapies have shown promise in treating -amplified metastatic colorectal cancer (mCRC). Identifying optimal biomarkers for treatment decisions remains challenging. This study explores the potential of artificial intelligence (AI) in predicting treatment responses to trastuzumab plus pertuzumab (TP) in patients with -amplified mCRC from the phase II TRIUMPH trial.
View Article and Find Full Text PDFOptimization of HIV drugs through MCDM technique Analytic Hierarchy Process(AHP).
PLoS One
January 2025
Prince Mohammad Bin Fahd University, Al Khobar, Saudi Arabia.
Topological indices are crucial tools for predicting the physicochemical and biological features of different drugs. They are numerical values obtained from the structure of chemical molecules. These indices, particularly the degree-based TIs are a useful tools for evaluating the connection between a compound's structure and its attributes.
View Article and Find Full Text PDFFBXW7 metabolic reprogramming inhibits the development of colon cancer by down-regulating the activity of arginine/mToR pathways.
PLoS One
January 2025
Center of Gene Sequencing, Shanxi Bethune Hospital, Shanxi Academy of Medical Sciences, Tongji Shanxi Hospital, Third Hospital of Shanxi Medical University, Taiyuan, P. R. China.
FBXW7 is a tumor suppressor gene that regulates metabolism and is associated with the onset and progression of colorectal cancer (CRC)), however, the precise mechanism whereby FBXW7 participates in the metabolic reprogramming of CRC remains unclear. Here, the research aims to reveal the association between the expression of FBXW7 and clinical variables and to investigate the molecular mechanism by which FBXW7 plays a critical role in the development of CRC. The clinical importance of FBXW7 in CRC was determined by immunohistochemistry.
View Article and Find Full Text PDFNormalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening.
J Chem Inf Model
January 2025
Department of Chemistry, New York University, New York, New York 10003, United States.
Molecular Docking is a critical task in structure-based virtual screening. Recent advancements have showcased the efficacy of diffusion-based generative models for blind docking tasks. However, these models do not inherently estimate protein-ligand binding strength thus cannot be directly applied to virtual screening tasks.
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