Results 161 to 170 of about 53,171 (233)

SMASH: Screening Molecules Accurately on Small Hardware. Fast, user-friendly, enhanced with a machine learning virtual screening tool. [PDF]

J Mol Model
Suárez-Alonso A, Herrera-Zúñiga LD, Lozano-Espinosa M, Giacoman-Martínez A, Alarcón-Villaseñor EF, Almanza-Pérez JC, Alarcón-Aguilar FJ.   +6 more
europepmc   +1 more source

Suppression of PKM2 by Leonurine Attenuates Alcoholic Hepatitis Through Regulating Glycolytic Reprogramming

Phytotherapy Research, EarlyView.
Leonurine inhibits PKM2 to remodel hepatocyte glycolysis, thereby alleviating liver injury in alcoholic hepatitis. ABSTRACT Alcoholic hepatitis (AH) is a liver disease caused by long‐term heavy drinking. In the early stages, it usually manifests as fatty liver, which can then develop into liver fibrosis and cirrhosis.
Xuan‐Xuan Zhang, Gao‐Feng Pan, Hong Fang, Xiao‐Peng Liu, Jing Sun, Ji‐Xiang Chen, Xin Fan, Jia‐Hao Feng   +7 more
wiley   +1 more source

Skill-File-Guided Virtual Screening: A Single-Target Formyl Peptide Receptor 2 Case Study of Large-Language-Model-Coordinated Physics and Diffusion Docking. [PDF]

Comput Struct Biotechnol J
Gani O.
europepmc   +1 more source

Protective Effect of Epigallocatechin‐3‐Gallate Against Fructose‐Induced Metabolic Associated Fatty Liver Disease in Mice by Regulating Ferroptosis and Autophagy via SIRT5

Phytotherapy Research, EarlyView.
ABSTRACT Metabolic dysfunction‐associated fatty liver disease (MAFLD) lacks effective pharmacological therapies and is strongly associated with excessive fructose consumption. Ferroptosis and autophagy dysregulation are increasingly recognized as key drivers of MAFLD progression.
Puyu Zhang, Cuiping Hou, Jiayi Liu, Bosheng Wang, Wenqi Liu, Xin Yang, Yubing Kang, Zequn Liu, Yalin Zhang, Zhuxi Liu, Yuhong Zhao, Lu Zhao   +11 more
wiley   +1 more source

Teaching diffusion models physics: reinforcement learning for physically valid diffusion-based docking. [PDF]

Chem Sci
Broster JH, Popovic B, Kondinskaia D, Deane CM, Imrie F.   +4 more
europepmc   +1 more source

Pyrene‐linked heterocyclic pyrazoles: Synthesis, antimicrobial screening, and in silico molecular insights

Smart Molecules, EarlyView.
A series of novel pyrene‐linked heterocyclic pyrazoles were synthesized and structurally characterized. The compounds were evaluated for antimicrobial activity against selected bacterial and fungal strains, showing promising inhibitory effects. Molecular docking studies provided insights into binding interactions and structure–activity relationships ...
Dinkal V. Kasundra, Paresh N. Patel
wiley   +1 more source

Mary Renault, Posljednje od vina

Latina et Graeca, 1986
Klara Gonc Moačanin
doaj  

MBind: A Web-Based Platform for Metalloprotein and Nonmetalloprotein Docking with Optional ML Docking Integration. [PDF]

Molecules
Ganesh H, Mada S, Aryal S, Zwa R, Diaz KL, Patel I, Dakshanamurthy S.   +6 more
europepmc   +1 more source

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

Generative AI-Based Drug Design: Target-Aware Molecular Generation for EGFR Type I Inhibitors with Multiplatform Docking Validation. [PDF]

ACS Omega
Khan T, Kwak YB, Kim HC.
europepmc   +1 more source