Probabilistic Approach for Virtual Screening Based on Multiple Pharmacophores
Molecules, 2020 Pharmacophore modeling is usually considered as a special type of virtual screening without probabilistic nature. Correspondence of at least one conformation of a molecule to pharmacophore is considered as evidence of its bioactivity.
Timur I. Madzhidov +3 more
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Ligand-based virtual screening using binary kernel discrimination [PDF]
, 2005 This paper discusses the use of a machine-learning technique called binary kernel discrimination (BKD) for virtual screening in drug- and pesticide-discovery programmes.
Beining Chen +14 more
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SQUIRRELnovo : de novo design of a PPARalpha agonist by bioisosteric replacement [PDF]
, 2009 Shape complementarity is a compulsory condition for molecular recognition. In our 3D ligand-based virtual screening approach called SQUIRREL, we combine shape-based rigid body alignment with fuzzy pharmacophore scoring.
Proschak, Ewgenij +8 more
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Inhibitors of Helicobacter pylori protease HtrA found by 'virtual ligand' screening combat bacterial invasion of epithelia. [PDF]
PLoS ONE, 2011 BackgroundThe human pathogen Helicobacter pylori (H. pylori) is a main cause for gastric inflammation and cancer. Increasing bacterial resistance against antibiotics demands for innovative strategies for therapeutic intervention.Methodology/principal ...
Martin Löwer +5 more
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Virtual Screening with Gnina 1.0
Molecules, 2021 Virtual screening—predicting which compounds within a specified compound library bind to a target molecule, typically a protein—is a fundamental task in the field of drug discovery.
Jocelyn Sunseri, David Ryan Koes
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Journal of Cheminformatics, 2010 Background Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters.
Abreu Rui MV +3 more
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Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases [PDF]
, 2002 This paper reports an evaluation of both graph-based and fingerprint-based measures of structural similarity, when used for virtual screening of sets of 2D molecules drawn from the MDDR and ID Alert databases.
Raymond, J.W., Willett, P.
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A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability
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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Optimal decision-making in high-throughput virtual screening pipelines
Patterns, 2023 Summary: The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design.
Hyun-Myung Woo +6 more
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Similarity-based virtual screening using 2D fingerprints [PDF]
, 2006 This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known ...
Willett, P.
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