Results 31 to 40 of about 394,778 (346)
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 +10 more
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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 +9 more
doaj +1 more source
Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB. [PDF]
, 2016 Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process.
Brindha, Sridharan +4 more
core +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
A review of deep learning methods for ligand based drug virtual screening
Fundamental ResearchDrug 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 +6 more
doaj +1 more source
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 +9 more
doaj +1 more source
Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands [PDF]
, 2019 In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range.
Hagenow, Stefanie +3 more
core +2 more sources
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 +2 more
+4 more sources
A Novel Scoring Based Distributed Protein Docking Application to Improve Enrichment [PDF]
, 2015 Molecular docking is a computational technique which predicts the binding energy and the preferred binding mode of a ligand to a protein target. Virtual screening is a tool which uses docking to investigate large chemical libraries to identify ligands ...
Merrill, Stephen +4 more
core +2 more sources
Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]
, 2011 The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong +7 more
core +2 more sources