VSFlow: an open-source ligand-based virtual screening tool [PDF]
Journal of Cheminformatics, 2023 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 identify similar structures.
Sascha Jung +2 more
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Adapting Document Similarity Measures for Ligand-Based Virtual Screening [PDF]
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 +4 more
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Consensus queries in ligand-based virtual screening experiments [PDF]
Journal of Cheminformatics, 2017 Background In ligand-based virtual screening experiments, a known active ligand is used in similarity searches to find putative active compounds for the same protein target.
Francois Berenger, Oanh Vu, Jens Meiler
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A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability [PDF]
Molecules, 2019 Machine learning plays an important role in ligand-based virtual screening. However, conventional machine learning approaches tend to be inefficient when dealing with such problems where the data are imbalanced and features describing the chemical ...
Weixing Dai, Dianjing Guo
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Discovery of Novel Allosteric Modulators Targeting an Extra-Helical Binding Site of GLP-1R Using Structure- and Ligand-Based Virtual Screening [PDF]
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 +9 more
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Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening [PDF]
Frontiers in Pharmacology, 2020 Ultrafast Shape Recognition (USR), along with its derivatives, are Ligand-Based Virtual Screening (LBVS) methods that condense 3-dimensional information about molecular shape, as well as other properties, into a small set of numeric descriptors.
Etienne Bonanno, Jean-Paul Ebejer
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New classes of potent heparanase inhibitors from ligand-based virtual screening [PDF]
Journal of Enzyme Inhibition and Medicinal Chemistry, 2020 Heparanase is a validated target in cancer therapy and a potential target for several inflammatory pathologies. A ligand-based virtual screening of commercial libraries was performed to expand the chemical space of small-molecule inhibitors.
Daniele Pala +12 more
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Implicit-descriptor ligand-based virtual screening by means of collaborative filtering [PDF]
Journal of Cheminformatics, 2018 Current ligand-based machine learning methods in virtual screening rely heavily on molecular fingerprinting for preprocessing, i.e., explicit description of ligands’ structural and physicochemical properties in a vectorized form. Of particular importance
Raghuram Srinivas +2 more
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Implementation and Application of Large-Scale Drug Virtual Screening [PDF]
Jisuanji kexue yu tansuo, 2023 The molecular docking-based virtual screening technique evaluates the binding abilities between multiple ligand compounds and receptors to screen for the active compounds.
ZHANG Baohua, LI Hui, LIU Qian, GAO Meina, HUANG He, ZHAO Yi, YU Kunqian, JIN Zhong
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Bridging Structure- and Ligand-Based Virtual Screening through Fragmented Interaction Fingerprint [PDF]
ACS OmegaRezi Riadhi Syahdi +3 more
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