Results 121 to 130 of about 53,171 (233)

Docking-score landscapes shape active-learning performance across Vina, Glide, and SILCS. [PDF]

J Comput Aided Mol Des
Chung J, Bhatt A, Levine JE, Lin YC, Zhao M, MacKerell AD, Jo S, Kosaraju SC, Luo YL.   +8 more
europepmc   +1 more source

Bisphenol A and Its Analogs: Toxicity Analysis in Mouse and Rat Liver—A Review

Journal of Applied Toxicology, EarlyView.
ABSTRACT Bisphenol A (BPA) and its analogs are widely recognized for their use in industry and plastic manufacturing. Consequently, humans and animals are continually exposed to various substances in their daily lives. This review evaluates the hepatic toxicity of BPA and its analogs in mice and rats, with particular emphasis on molecular mechanisms ...
Sevda Bagdatli, Muhammed Canik, Gizem Gencay, Nurbanu Zengin, Tarık Dinc, Nazan Deniz Yön   +5 more
wiley   +1 more source

From ranking to decision: TASC-VS for calibration-aware top-k virtual screening. [PDF]

PLoS One
Zou L, Tian S, Tang Z, Zou K.
europepmc   +1 more source

Phytochemical profiling and insecticidal activity of Moricandia sinaica across growth stages: experimental and molecular docking insights

Journal of the Science of Food and Agriculture, EarlyView.
Abstract BACKGROUND Stored food products are highly vulnerable to infestation by insects and mites, resulting in significant postharvest losses worldwide. Plant‐derived bioactive compounds represent promising eco‐friendly alternatives to synthetic pesticides.
Roukia Zatout, Ouided Benslama, Chaima Zatout, Noreddine Kacem Chaouche, Stefania Garzoli   +4 more
wiley   +1 more source

Enhanced Line Search Improves Robustness and Efficiency of Pose Sampling in Protein-Ligand Docking. [PDF]

J Chem Theory Comput
Gaskin L, Welsch M, Kirchmair J, Kimiaei M.   +3 more
europepmc   +1 more source

Phytochemical composition and cultivar‐dependent variation in colored lettuce (Lactuca sativa) and their α‐amylase inhibitory activity

Journal of the Science of Food and Agriculture, EarlyView.
Abstract BACKGROUND This study investigated cultivar‐dependent variation in the phytochemical composition of lettuce (Lactuca sativa) using liquid chromatography–tandem mass spectrometry (LC–MS/MS) profiling and high‐performance liquid chromatography (HPLC) quantification, with a focus on enzyme inhibitory activity. RESULTS Significant differences were
Neil Patrick Uy, Hak‐Dong Lee, Sang‐Yun Lee, Hoon Kim, Sanghyun Lee   +4 more
wiley   +1 more source

MOZAIC: compound growth via in silico reactions and global optimization using Conformational Space Annealing. [PDF]

Bioinformatics
Yoo J, Shin WH.
europepmc   +1 more source

DERMACLEAR: AI‐Powered Insights Into Four Chronic Inflammatory Skin Diseases in Spain

JEADV Clinical Practice, EarlyView.
Using an AI‐enhanced analysis of electronic health records from nearly 50,000 patients, the DERMACLEAR study provides real‐world insights into the prevalence, clinical complexity, comorbidities and treatment patterns of HS, CU, PsO and AD in Spain.
Ana Giménez‐Arnau, Javier Ortiz de Frutos, Raquel Rivera‐Díaz, Lluís Puig, Jaume Notario Rosa, José Luis López‐Estebaranz, Vicente García‐Patos Briones, Ana Martín‐Santiago, José Ignacio Rojo‐Laguna, Elisabet Fernández‐Martínez, Lara Gómez‐Labrador, Esteban Daudén   +11 more
wiley   +1 more source

SurroDock: A Deep Learning Surrogate for Accelerated Pre-Docking Ligand Prioritization in Structure-Based Virtual Screening. [PDF]

Int J Mol Sci
Choi J.
europepmc   +1 more source

Triptolide Suppresses Tongue Squamous Cell Carcinoma Progression via PI3K–AKT Pathway Inhibition: An Integrative Network Pharmacology and Experimental Validation Study

The Kaohsiung Journal of Medical Sciences, EarlyView.
ABSTRACT Tongue squamous cell carcinoma, the most aggressive subtype of oral squamous cell carcinoma, which is associated with high mortality, frequent recurrence, and early lymph‐node metastasis. Triptolide, a bioactive diterpenoid from Tripterygium wilfordii, exhibits broad anticancer activity.
Shan‐Shan Wang, Hong‐Cheng Wei, Lin Jiang, Yi‐Sen Shao   +3 more
wiley   +1 more source