Results 51 to 60 of about 1,444,758 (235)

Artificial intelligence in preclinical epilepsy research: Current state, potential, and challenges

Epilepsia Open, EarlyView.
Abstract Preclinical translational epilepsy research uses animal models to better understand the mechanisms underlying epilepsy and its comorbidities, as well as to analyze and develop potential treatments that may mitigate this neurological disorder and its associated conditions. Artificial intelligence (AI) has emerged as a transformative tool across
Jesús Servando Medel‐Matus, Cesar Santana‐Gomez, Ruby G. Escalante, Dominique Duncan, Pedro F. Viana, Giulia Sofia Cereda, Naoto Kuroda, Aristea S. Galanopoulou   +7 more
wiley   +1 more source

Docking and 3D QSAR Studies on p38α MAP Kinase Inhibitors

E-Journal of Chemistry, 2011
The p38 signaling cascade has emerged as an attractive target for the design of novel chemotherapeutic agents for the treatment of inflammatory diseases.
Mohan Babu Jatavath, Sree Kanth Sivan, Yamini Lingala, Vijjulatha Manga   +3 more
doaj   +1 more source

Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR

Mathematics, 2020
Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds.
Paulo C. S. Costa, Joel S. Evangelista, Igor Leal, Paulo C. M. L. Miranda   +3 more
doaj   +1 more source

Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach

Scientific Reports, 2021
Aurora kinase B plays an important role in the cell cycle to orchestrate the mitotic process. The amplification and overexpression of this kinase have been implicated in several human malignancies.
Sajda Ashraf, Kara E. Ranaghan, Christopher J. Woods, Adrian J. Mulholland, Zaheer Ul-Haq   +4 more
doaj   +1 more source

Artificial Intelligence‐Driven Natural Product Drug Discovery: From Computational Genome Mining to Clinical Translation

Medicinal Research Reviews, EarlyView.
ABSTRACT Natural products (NPs) have historically yielded numerous therapeutic agents, yet their integration into modern drug discovery has been constrained by chemical complexity, low abundance, laborious dereplication, and limited target annotation.
Antonio Lavecchia
wiley   +1 more source

N-Phenyl-3-sulfamoyl-benzamide derivatives as anti-hepatitis B virus agent candidates. Integrated computational studies [PDF]

Journal of the Serbian Chemical Society
This study used a combined approach of atom-based 3D-QSAR modeling and molecular docking to investigate 44 N-phenyl-3-sulfamoyl-benzamide derivatives as potential inhibitors of the hepatitis B virus (HBV).
Laoud Aicha, Belafriekh Abderahmane, Alaqarbeh Marwa   +2 more
doaj   +1 more source

Design, synthesis and activity evaluation of tetrahydroisoquinoline‐based programmed cell death ligand 1 inhibitors

Smart Molecules, EarlyView.
Based on a 3D‐quantitative structure‐activity relationship pharmacophore model, structural optimization of Y6 yielded Y7f. Mechanistic studies revealed that Y7f acted as a programmed death receptor 1/programmed cell death ligand 1 (PD‐L1) interaction inhibitor by inducing PD‐L1 dimerization. Y7f restored T‐cell function.
Menglin Yu, Sen Cai, Yanyan Pan, Heshuang Wang, Fengwu Zhang, Aiyu Ma, Shixuan Lv, Xiuhan Guo, Shisheng Wang, Qiling Song, Chunyan Ma, Shuai Wang, Li Zhang, Jian Wang, Qingwei Meng, Yueqing Li   +15 more
wiley   +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

[Logiciel] Open source 3D viewer

, 2021
"Voyager is part of the Smithsonian’s Digitization Program Office’s 3D foundation pipeline.
Consortium 3D SHS Team
core  

Tyrosinase Inhibitory Activity, 3D QSAR, and Molecular Docking Study of 2,5-Disubstituted-1,3,4-Oxadiazoles

Journal of Chemistry, 2013
In continuation with our research program, in search of potent enzyme tyrosinase inhibitor, a series of synthesized 2,5-disubstituted 1,3,4-oxadiazoles have been evaluated for enzyme tyrosinase inhibitory activity.
Ramesh L. Sawant, Prashant D. Lanke, Jyoti B. Wadekar   +2 more
doaj   +1 more source