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VSFlow: an open-source ligand-based virtual screening tool
Ligand-based virtual screening is a widespread method in modern drug design. It allows for a rapid screening of large compound databases in order to...
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Consensus holistic virtual screening for drug discovery: a novel machine learning model approach
In drug discovery, virtual screening is crucial for identifying potential hit compounds. This study aims to present a novel pipeline that employs...
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HDAC2 SCAN: An Expert System for Virtual Screening of Histone Deacetylase 2 Inhibitors
AbstractHistone deacetylase 2 inhibitors (HDAC2) are developed as effective drugs for the treatment of various diseases. Using various types of...
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Using macromolecular electron densities to improve the enrichment of active compounds in virtual screening
The quest for effective virtual screening algorithms is hindered by the scarcity of training data, calling for innovative approaches. This study...
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TB-IECS: an accurate machine learning-based scoring function for virtual screening
Machine learning-based scoring functions (MLSFs) have shown potential for improving virtual screening capabilities over classical scoring functions...
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Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding
Many recently proposed structure-based virtual screening models appear to be able to accurately distinguish high affinity binders from non-binders....
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Prospective virtual screening combined with bio-molecular simulation enabled identification of new inhibitors for the KRAS drug target
Lung cancer is a disease with a high mortality rate and it is the number one cause of cancer death globally. Approximately 12–14% of non-small cell...
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Discovery of a novel SHP2 allosteric inhibitor using virtual screening, FMO calculation, and molecular dynamic simulation
ContextSHP2 is a non-receptor protein tyrosine phosphatase to remove tyrosine phosphorylation. Functionally, SHP2 is an essential bridge to connect...
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Molecular Docking for Virtual Screening of Potential Active Ingredients in Chinese Medicines
Traditional Chinese medicine (TCM) plays a vital role in the prevention and treatment of various diseases for thousands of years. It is of great...
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Discovery of novel cholesteryl ester transfer protein (CETP) inhibitors by a multi-stage virtual screening
Cholesteryl ester transfer protein (CETP) is a promising therapeutic target for cardiovascular diseases. It effectively lowers the low-density...
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Efficient and knowledge-based hierarchal virtual screening applied to identify potential inhibitors of cholinesterase enzyme
Cholinesterases (ChEs) are pivotal in the pathophysiology of various neuromuscular diseases, including Parkinson’s disease, Alzheimer’s disease,...
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Discovery of novel and potent InhA direct inhibitors by ensemble docking-based virtual screening and biological assays
Multidrug-resistant tuberculosis (MDR-TB) continues to spread worldwide and remains one of the leading causes of death among infectious diseases. The...
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Efficient virtual high-content screening using a distance-aware transformer model
Molecular similarity search is an often-used method in drug discovery, especially in virtual screening studies. While simple one- or two-dimensional...
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SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spaces
AbstractThe growing size of make-on-demand chemical libraries is posing new challenges to cheminformatics. These ultra-large chemical libraries...
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Virtual Screening, Molecular Docking Studies and DFT Calculations of Novel Anticancer Flavonoids as Potential VEGFR-2 Inhibitors
Angiogenesis is one of the hallmarks of cancer that helps in the development of new abnormal blood vessels from preexisting blood vessels. The key...
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Modeling the expansion of virtual screening libraries
Recently, ‘tangible’ virtual libraries have made billions of molecules readily available. Prioritizing these molecules for synthesis and testing...
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Structure and Ligand Based Virtual Screening and MPO Topological Analysis of Triazolo Thiadiazepine-fused Coumarin Derivatives as Anti-Parkinson Drug Candidates
Parkinson’s disease (PD) is a debilitating condition that can cause locomotor problems in affected patients, such as tremors and body rigidity. PD...
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On the relevance of query definition in the performance of 3D ligand-based virtual screening
Ligand-based virtual screening (LBVS) methods are widely used to explore the vast chemical space in the search of novel compounds resorting to a...
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Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the Clinical Treatment of Glioblastoma
Glioblastoma (GBM) is a WHO Grade IV tumor with poor visibility, a high risk of comorbidity, and exhibit limited treatment options. Resurfacing from...
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Docking-based virtual screening and molecular dynamic studies to identify new RIOK2 inhibitors
Since RIO (right open reading frame) family of kinases including RIOK1, RIOK2 and RIOK3 do not have any domain similar to typical kinases, they have...
