Please use this identifier to cite or link to this item: doi:10.22028/D291-29461
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Title: The current limits in virtual screening and property prediction
Author(s): Hutter, Michael Christopher
Language: English
Title: Future medicinal chemistry
Volume: 10
Issue: 13
Startpage: 1623
Endpage: 1635
Publisher/Platform: Future Science
Year of Publication: 2018
Publikation type: Journal Article
Abstract: Beyond finding inhibitors that show high binding affinity to the respective target, there is the challenge of optimizing their properties with respect to metabolic and toxicological issues, as well as further off-target effects. To reduce the experimental effort of synthesizing and testing actual substances in corresponding assays, virtual screening has become an indispensable toolbox in preclinical development. The scope of application covers the prediction of molecular properties including solubility, metabolic liability and binding to antitargets, such as the hERG channel. Furthermore, prediction of binding sites and drugable targets are emerging aspects of virtual screening. Issues involved with the currently applied computational models including machine learning algorithms are outlined, such as limitations to the accuracy of prediction and overfitting.
DOI of the first publication: 10.4155/fmc-2017-0303
URL of the first publication:
Link to this record: hdl:20.500.11880/28306
ISSN: 1756-8927
Date of registration: 15-Nov-2019
Faculty: NT - Naturwissenschaftlich- Technische Fakultät
Department: NT - Biowissenschaften
Professorship: NT - Prof. Dr. Volkhard Helms
Collections:UniBib – Die Universitätsbibliographie

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