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Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation.
Pharmaceuticals (Basel). 2022 Sep 8;15(9):1122. doi: 10.3390/ph15091122.
Pharmaceuticals (Basel). 2022.
PMID: 36145343
Free PMC article.
QPHAR: quantitative pharmacophore activity relationship: method and validation.
Kohlbacher SM, Langer T, Seidel T.
Kohlbacher SM, et al.
J Cheminform. 2021 Aug 9;13(1):57. doi: 10.1186/s13321-021-00537-9.
J Cheminform. 2021.
PMID: 34372940
Free PMC article.
Item in Clipboard
A compact review of molecular property prediction with graph neural networks.
Wieder O, Kohlbacher S, Kuenemann M, Garon A, Ducrot P, Seidel T, Langer T.
Wieder O, et al.
Drug Discov Today Technol. 2020 Dec;37:1-12. doi: 10.1016/j.ddtec.2020.11.009. Epub 2020 Dec 17.
Drug Discov Today Technol. 2020.
PMID: 34895648
Free article.
Review.
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A new set of KNIME nodes implementing the QPhAR algorithm.
Kohlbacher SM, Ibis G, Permann C, Bryant S, Langer T, Seidel T.
Kohlbacher SM, et al.
Mol Inform. 2023 May;42(5):e2200245. doi: 10.1002/minf.202200245. Epub 2023 Mar 31.
Mol Inform. 2023.
PMID: 36872297
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High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment.
Seidel T, Permann C, Wieder O, Kohlbacher SM, Langer T.
Seidel T, et al. Among authors: kohlbacher sm.
J Chem Inf Model. 2023 Sep 11;63(17):5549-5570. doi: 10.1021/acs.jcim.3c00563. Epub 2023 Aug 25.
J Chem Inf Model. 2023.
PMID: 37624145
Free PMC article.
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Vienna LiverTox Workspace-A Set of Machine Learning Models for Prediction of Interactions Profiles of Small Molecules With Transporters Relevant for Regulatory Agencies.
Montanari F, Knasmüller B, Kohlbacher S, Hillisch C, Baierová C, Grandits M, Ecker GF.
Montanari F, et al.
Front Chem. 2020 Jan 10;7:899. doi: 10.3389/fchem.2019.00899. eCollection 2019.
Front Chem. 2020.
PMID: 31998690
Free PMC article.
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