Results 31 to 40 of about 119,327 (256)

Adapting Document Similarity Measures for Ligand-Based Virtual Screening

Molecules, 2016
Quantifying the similarity of molecules is considered one of the major tasks in virtual screening. There are many similarity measures that have been proposed for this purpose, some of which have been derived from document and text retrieving areas as ...
Mubarak Himmat, Naomie Salim, Mohammed Mumtaz Al-Dabbagh, Faisal Saeed, Ali Ahmed   +4 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

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

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

Virtual Screening

Citation: 'virtual screening' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11533 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
N. Yellasubbaiah, B. Sivakumar, B. Nagasudha   +2 more
  +5 more sources

A review of deep learning methods for ligand based drug virtual screening

Fundamental Research
Drug discovery is costly and time consuming, and modern drug discovery endeavors are progressively reliant on computational methodologies, aiming to mitigate temporal and financial expenditures associated with the process.
Hongjie Wu, Junkai Liu, Runhua Zhang, Yaoyao Lu, Guozeng Cui, Zhiming Cui, Yijie Ding   +6 more
doaj   +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

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

Therapeutic Apheresis in Nigeria: A Multi‐Center Summary of Abstracts From the Inaugural Nigerian Society for Apheresis Scientific Meeting

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Background Therapeutic apheresis (TA) is an established treatment modality for hematologic, neurologic, and immunologic disorders, yet access remains severely limited in sub‐Saharan Africa. Donor apheresis, including platelet apheresis collection from healthy donors, represents an important complementary modality supporting blood product ...
Nosa Bazuaye, Chimezie Okwuonu, Evelyn Idam, Folasade Adelekan‐Popoola, Shakirat Gold‐Olufadi, Olufunto Olufela Kalejaiye, Abdullateef Ogala, Zinnah Aloziem, Blossom Amamchukwu, Patience Elimia, Mkpoikanabasi Obot‐Obot, Henry Mbakwe, Praises Maduagwuna, Olatunji Akinrodoye, Chiamaka Anyanwu, Benjamin Anyanwu, Adedamola Akinsiku, Oluwatoyin A. Akinsiku, Muzamil O. Hassan, Fatiu A. Arogundade, Olalekan E. Ojo, Homayemem Weli, Jesupelumi Adenihun, Aderemi Adelaja, Ebun Bamgboye, Olalekan Olatise, Ade E. Faponle, Ayoola Odeyemi, Michael Muoka, Stephen Asaolu, Qudrat Busari, Blessing Dawudu, Michael Naiyeju, Rasheed A. Balogun   +33 more
wiley   +1 more source