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LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds
Shaikh, Faraz1; Tai, Hio Kuan1; Desai, Nirali1,2; Siu, Shirley W.I.1
2021-06-10
Source PublicationJournal of Cheminformatics
ISSN1758-2946
Volume13Issue:1Pages:44
Abstract

Target prediction is a crucial step in modern drug discovery. However, existing experimental approaches to target prediction are time-consuming and costly. Here, we introduce LigTMap, an online server with a fully automated workflow that can identify protein targets of chemical compounds among 17 classes of therapeutic proteins extracted from the PDBbind database. It combines ligand similarity search with docking and binding similarity analysis to predict putative targets. In the validation experiment of 1251 compounds, targets were successfully predicted for more than 70% of the compounds within the top-10 list. The performance of LigTMap is comparable to the current best servers SwissTargetPrediction and SEA. When testing with our newly compiled compounds from recent literature, we get improved top 10 success rate (66% ours vs. 60% SwissTargetPrediction and 64% SEA) and similar top 1 success rate (45% ours vs. 51% SwissTargetPrediction and 41% SEA). LigTMap directly provides ligand docking structures in PDB format, so that the results are ready for further structural studies in computer-aided drug design and drug repurposing projects. The LigTMap web server is freely accessible at https://cbbio.online/LigTMap. The source code is released on GitHub (https://github.com/ShirleyWISiu/LigTMap) under the BSD 3-Clause License to encourage re-use and further developments.

KeywordBinding Affinity Prediction Binding Interaction Fingerprint Drug Repurposing Fingerprint Similarity Inverse Docking Psovina Random Forest Target Prediction
DOI10.1186/s13321-021-00523-1
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Computer Science
WOS SubjectChemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
WOS IDWOS:000659989300001
PublisherBMCCAMPUS, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
Scopus ID2-s2.0-85107652786
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Citation statistics
Document TypeJournal article
CollectionFaculty of Science and Technology
DEPARTMENT OF COMPUTER AND INFORMATION SCIENCE
Corresponding AuthorSiu, Shirley W.I.
Affiliation1.Department of Computer and Information Science, Faculty of Science and Technology, University of Macau, Avenida da Universidade, Taipa, China
2.Division of Biological and Life Sciences, Ahmedabad University, Ahmedabad, India
First Author AffilicationFaculty of Science and Technology
Corresponding Author AffilicationFaculty of Science and Technology
Recommended Citation
GB/T 7714
Shaikh, Faraz,Tai, Hio Kuan,Desai, Nirali,et al. LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds[J]. Journal of Cheminformatics, 2021, 13(1), 44.
APA Shaikh, Faraz., Tai, Hio Kuan., Desai, Nirali., & Siu, Shirley W.I. (2021). LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds. Journal of Cheminformatics, 13(1), 44.
MLA Shaikh, Faraz,et al."LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds".Journal of Cheminformatics 13.1(2021):44.
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