Phytochemistry & Biodiscovery

To increase the success rate in finding bioactive natural material, we implement computational and biochemometric techniques in pharmacognostic workflows. For instance, we apply pharmacophore modelling and molecular docking for virtual screening of natural product molecular databases, as well as chemometric approaches, e.g. using heterocovariance analyses.

Predicted ligand target interactions are used to provide insights into the molecular mechanism of identified bioactive compounds and to unravel the polypharmacological complexity of botanicals.


Grienke U, Foster PA, Zwirchmayr J, Tahir A, Rollinger JM, Mikros E (2019): 1H NMR-MS-based heterocovariance as a drug discovery tool for fishing bioactive compounds out of a complex mixture of structural analogues. Scientific Reports 9, 11113. DOI: 10.1038/s41598-019-47434-8

Ristivojević PM, Tahir A, Malfent F, Opsenica D M, Rollinger JM (2019) High-performance thin-layer chromatography/bioautography and liquid chromatography-mass spectrometry hyphenated with chemometrics for the quality assessment of Morus alba samples. J Chromatogr A. 7;1594:190-198. DOI: 10.1016/j.chroma.2019.02.006

Kirchweger B, Rollinger JM (2019). A Strength-Weaknesses-Opportunities-Threats (SWOT) Analysis of Cheminformatics in Natural Product Research. Prog Chem Org Nat Prod. 2019; 110:239-271. DOI: 10.1007/978-3-030-14632-0_7 [In: Progress in the Chemistry of Organic Natural Products: Chemoinformatics in Natural Product Research. Eds: Kinghorn AD, Falk H, Gibbons S, Kobayashi J, Asakawa Y, Liu JK. Publisher Springer]

Kirchweger B, Kratz JM, Ladurner A, Grienke U, Langer T, Dirsch VM, Rollinger JM (2018): In silico workflow for the discovery of natural products activating the G protein-coupled bile acid receptor 1. Frontiers in Chemistry, section Medicinal and Pharmaceutical Chemistry, 6: 242. DOI: 10.3389/fchem.2018.00242

Kaserer TK, Schuster D, Rollinger JM. Chemoinformatics in natural products research. in: Applied Chemoinformatics. A Textbook; ed. Gasteiger, J.; Engel, T. 2nd Edition, Wiley, 2018, DOI: 10.1002/9783527806539.ch6c