Please use this identifier to cite or link to this item:
Volltext verfügbar? / Dokumentlieferung
doi:10.22028/D291-29461
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: | https://www.future-science.com/doi/10.4155/fmc-2017-0303 |
Link to this record: | hdl:20.500.11880/28306 http://dx.doi.org/10.22028/D291-29461 |
ISSN: | 1756-8927 1756-8919 |
Date of registration: | 15-Nov-2019 |
Faculty: | NT - Naturwissenschaftlich- Technische Fakultät |
Department: | NT - Biowissenschaften |
Professorship: | NT - Prof. Dr. Volkhard Helms |
Collections: | SciDok - Der Wissenschaftsserver der Universität des Saarlandes |
Files for this record:
There are no files associated with this item.
Items in SciDok are protected by copyright, with all rights reserved, unless otherwise indicated.