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A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening.
J Cheminform. 2018 Mar 16;10(1):15. doi: 10.1186/s13321-018-0264-0.
J Cheminform. 2018.
PMID: 29549526
Free PMC article.
PyGOLD: a python based API for docking based virtual screening workflow generation.
Patel H, Brinkjost T, Koch O.
Patel H, et al. Among authors: brinkjost t.
Bioinformatics. 2017 Aug 15;33(16):2589-2590. doi: 10.1093/bioinformatics/btx197.
Bioinformatics. 2017.
PMID: 28398502
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A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs).
Ehrt C, Brinkjost T, Koch O.
Ehrt C, et al. Among authors: brinkjost t.
PLoS Comput Biol. 2018 Nov 8;14(11):e1006483. doi: 10.1371/journal.pcbi.1006483. eCollection 2018 Nov.
PLoS Comput Biol. 2018.
PMID: 30408032
Free PMC article.
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Impact of Binding Site Comparisons on Medicinal Chemistry and Rational Molecular Design.
Ehrt C, Brinkjost T, Koch O.
Ehrt C, et al. Among authors: brinkjost t.
J Med Chem. 2016 May 12;59(9):4121-51. doi: 10.1021/acs.jmedchem.6b00078. Epub 2016 Apr 21.
J Med Chem. 2016.
PMID: 27046190
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Binding site characterization - similarity, promiscuity, and druggability.
Ehrt C, Brinkjost T, Koch O.
Ehrt C, et al. Among authors: brinkjost t.
Medchemcomm. 2019 Jun 6;10(7):1145-1159. doi: 10.1039/c9md00102f. eCollection 2019 Jul 1.
Medchemcomm. 2019.
PMID: 31391887
Free PMC article.
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SCOT: Rethinking the classification of secondary structure elements.
Brinkjost T, Ehrt C, Koch O, Mutzel P.
Brinkjost T, et al.
Bioinformatics. 2020 Apr 15;36(8):2417-2428. doi: 10.1093/bioinformatics/btz826.
Bioinformatics. 2020.
PMID: 31742326
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