Results 1 to 10 of about 33,351,014 (255)

Identification of novel HIF2α inhibitors: a structure‐based virtual screening approach [PDF]

Journal of Enzyme Inhibition and Medicinal Chemistry
HIF2α is aberrantly upregulated in some renal cell carcinomas due to VHL mutations, supporting HIF2α inhibition as a compelling therapeutic approach for such cases.
Shasha Zhou, Shengnan Yin, Shudan Yang, Yuting Wang, Panfeng Feng   +4 more
doaj   +2 more sources

Structure-Based Virtual Screening of New Skp1 Inhibitor Chemotypes Targeting F-Box Binding Interface [PDF]

Drug Design, Development and Therapy
Muzammal Hussain,1– 3 Yongzhi Lu,1,4 Gui-Zhen Wang,5 Muqddas Tariq,1,2 Jiancun Zhang,1,2 Guang-Biao Zhou,5 Jinsong Liu1,2,6 1Center for Chemical Biology and Drug Discovery, Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences ...
Hussain M, Lu Y, Wang GZ, Tariq M, Zhang J, Zhou GB, Liu J   +6 more
doaj   +2 more sources

Structure-Based Virtual Screening for KHK-A Inhibitors with Anti-Hepatocellular Carcinoma Activity [PDF]

Pharmaceuticals
Background: Hepatocellular carcinoma (HCC) is the sixth most common malignant tumor worldwide and is associated with a poor prognosis. Oxidative stress is a key factor in the occurrence and progression of HCC. KHK-A, a key protein in the oxidative stress
Jiang-Yi Zhu, Xiao-Yang Han, Zi-Ying Zhou, Yue-Yue Guo, Hao-Tian Duan, Jia-Jia Shen, Si-Tu Xue   +6 more
doaj   +2 more sources

Discovery of a brain penetrant SGK1 inhibitor using a ligand- and structure-based virtual screening methodology [PDF]

Journal of Enzyme Inhibition and Medicinal Chemistry
Serum and glucocorticoid-regulated kinase 1 (SGK1) is an underexplored kinase involved in several neurodegenerative diseases. Although SGK1 inhibitors are not available on the market, the absence of side effects in two SGK1 knockout mouse models supports
Enrique Madruga, Cecilia Sanchez-Santos, Ignacio Valenzuela-Martínez, David Ramírez, Carmen Gil, Ana Martínez   +5 more
doaj   +2 more sources

PL-PatchSurfer3: improved structure-based virtual screening for structure variation using 3D Zernike descriptors [PDF]

Journal of Cheminformatics
Structure-based virtual screening (SBVS) is a widely used approach in in silico drug discovery, requiring a receptor structure or binding site to predict a ligand's binding pose and affinity. Consequently, the performance of SBVS depends on the protein’s
Woong-Hee Shin, Yuki Kagaya, Wonkyeong Jang, Daisuke Kihara   +3 more
doaj   +2 more sources

Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors [PDF]

Journal of Cheminformatics
Poly ADP-ribose polymerase 1 (PARP1) is an attractive therapeutic target for cancer treatment. Machine-learning scoring functions constitute a promising approach to discovering novel PARP1 inhibitors.
Klaudia Caba, Viet-Khoa Tran-Nguyen, Taufiq Rahman, Pedro J. Ballester   +3 more
doaj   +2 more sources

Virtual and In Vitro Screening of Natural Products Identifies Indole and Benzene Derivatives as Inhibitors of SARS-CoV-2 Main Protease (M^pro)

Biology, 2023
The rapid spread of the coronavirus disease 2019 (COVID-19) resulted in serious health, social, and economic consequences. While the development of effective vaccines substantially reduced the severity of symptoms and the associated deaths, we still ...
Dony Ang, Riley Kendall, Hagop S. Atamian   +2 more
doaj   +1 more source

Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding

Journal of Cheminformatics, 2023
Many recently proposed structure-based virtual screening models appear to be able to accurately distinguish high affinity binders from non-binders. However, several recent studies have shown that they often do so by exploiting ligand-specific biases in ...
Thomas E. Hadfield, Jack Scantlebury, Charlotte M. Deane   +2 more
doaj   +1 more source

Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening

Biomolecules, 2021
Allosteric modulators have emerged with many potential pharmacological advantages as they do not compete the binding of agonist or antagonist to the orthosteric sites but ultimately affect downstream signaling. To identify allosteric modulators targeting
Qingtong Zhou, Wanjing Guo, Antao Dai, Xiaoqing Cai, Márton Vass, Chris de Graaf, Wenqing Shui, Suwen Zhao, Dehua Yang, Ming-Wei Wang   +9 more
doaj   +1 more source

GeauxDock: Accelerating Structure-Based Virtual Screening with Heterogeneous Computing. [PDF]

PLoS ONE, 2016
Computational modeling of drug binding to proteins is an integral component of direct drug design. Particularly, structure-based virtual screening is often used to perform large-scale modeling of putative associations between small organic molecules and ...
Ye Fang, Yun Ding, Wei P Feinstein, David M Koppelman, Juana Moreno, Mark Jarrell, J Ramanujam, Michal Brylinski   +7 more
doaj   +1 more source