Results 51 to 60 of about 2,795,372 (389)

Dynamic and multi-pharmacophore modeling for designing polo-box domain inhibitors. [PDF]

, 2014
The polo-like kinase 1 (Plk1) is a critical regulator of cell division that is overexpressed in many types of tumors. Thus, a strategy in the treatment of cancer has been to target the kinase activity (ATPase domain) or substrate-binding domain (Polo-box
Lee, Keun Woo, Sakkiah, Sugunadevi, Senese, Silvia, Torres, Jorge Z, Yang, Qianfan   +4 more
core   +3 more sources

Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor

Molecules, 2022
The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities.
Na Li, Lin Yin, Xi Chen, Jiamin Shang, Meidai Liang, Li Gao, Guifen Qiang, Jie Xia, Guanhua Du, Xiuying Yang   +9 more
doaj   +1 more source

Iran Virtual Screening (IranVScreen): An Integrated Virtual Screening Interface

Journal of Archives in Military Medicine, 2015
Background: Virtual screening (VS), as a computational technique, is being used widely in drug discovery research. One of the widely used VS methods is based on the docking of every ligand structure in a specific macromolecule. Multiple popular VS tools do not provide a graphic user interface (GUI).
Majid Jafari Sabet, Farzin Hadizadeh, Ali Baratian, Mohammad Habibi   +3 more
openaire   +2 more sources

Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening

Frontiers in Pharmacology, 2020
IDH1 mutations occur in about 20–30% of gliomas and are a promising target for the treatment of cancer. In the present study, the performance of aIDH1R132H was verified via glide-docking-based virtual screening. On the basis of the two crystal structures
Yuwei Wang, Yuwei Wang, Shuai Tang, Huanling Lai, Ruyi Jin, Xu Long, Na Li, Yuping Tang, Hui Guo, Xiaojun Yao, Elaine Lai-Han Leung   +10 more
doaj   +1 more source

The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening. [PDF]

PLoS ONE, 2017
The machine learning-based virtual screening of molecular databases is a commonly used approach to identify hits. However, many aspects associated with training predictive models can influence the final performance and, consequently, the number of hits ...
Rafał Kurczab, Andrzej J Bojarski
doaj   +1 more source

Structure-Based Pharmacophore Modeling, Virtual Screening, Molecular Docking, ADMET, and Molecular Dynamics (MD) Simulation of Potential Inhibitors of PD-L1 from the Library of Marine Natural Products

Marine Drugs, 2021
Background: In the past decade, several antibodies directed against the PD-1/PD-L1 interaction have been approved. However, therapeutic antibodies also exhibit some shortcomings. Using small molecules to regulate the PD-1/PD-L1 pathway may be another way
Lianxiang Luo, Ai Zhong, Qu Wang, Tongyu Zheng   +3 more
semanticscholar   +1 more source

An Enhanced Hybrid Screening Approach to Identify Potent Inhibitors for the SARS-CoV-2 Main Protease From the NCI Compound Library

Frontiers in Chemistry, 2022
The emergence and rapid spread of SARS-CoV-2, the pathogen of COVID-19, have caused a worldwide public health crisis. The SARS-CoV-2 main protease (Mpro) is an essential enzyme for the virus and therefore an appealing target for the development of ...
Shuhua G. Li, Kai S. Yang, Lauren R. Blankenship, Chia-Chuan D. Cho, Shiqing Xu, Hongbin Wang, Wenshe Ray Liu, Wenshe Ray Liu, Wenshe Ray Liu, Wenshe Ray Liu   +9 more
doaj   +1 more source

A Multiple Classifier System Identifies Novel Cannabinoid CB2 Receptor Ligands [PDF]

, 2019
open access articleDrugs have become an essential part of our lives due to their ability to improve people’s health and quality of life. However, for many diseases, approved drugs are not yet available or existing drugs have undesirable side effects ...
Burggraaff, Lindsey, Emmerich, Michael T.M., Heitman, Laura H., Liu, Rongfang, Mendez, Jose R., Ruano-Ordás, David, van der Horst, Cas, Van Westen, Gerard, Yevseyeva, Iryna   +8 more
core   +3 more sources

Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening Approach

Frontiers in Immunology, 2020
The rapidly spreading, highly contagious and pathogenic SARS-coronavirus 2 (SARS-CoV-2) associated Coronavirus Disease 2019 (COVID-19) has been declared as a pandemic by the World Health Organization (WHO).
S. Choudhary, Y. Malik, S. Tomar
semanticscholar   +1 more source

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

Proceedings of the National Academy of Sciences of the United States of America, 2020
Significance Drug repurposing effort for treatment of a new disease, such as COVID-19, usually starts from a virtual screening of existing drugs, followed by experimental validation, but the actual hit rate is generally rather low with traditional ...
Zhe Li, Xin Li, Yi-You Huang, Yaoxing Wu, Runduo Liu, Lingli Zhou, Yuxi Lin, Deyan Wu, Lei Zhang, Hao Liu, Ximing Xu, Kunqian Yu, Yuxia Zhang, J. Cui, C. Zhan, Xin Wang, Hai-bin Luo   +16 more
semanticscholar   +1 more source