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KNIME node for Kripo
A node for the KNIME workflow systems that allows you to compare different binding sites in proteins with each other.
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Cite this software
What KNIME node for Kripo can do for you
- For cheminformaticans who want to do structure-based protein binding site comparison and bioisosteric replacement for ligand design
- It makes the Kripo Python library available in the KNIME workflow platform as workflow nodes.
- Kripo encodes the interactions of protein and bound ligand also known as a pharmacophore into a fingerprint, the fingerprints can be compared to each other to find similar pharmacophores
- The Kripo software is open source while most other similar software is commercial or requires registration
Participating organisations
Reference papers
Journal articles
2- 1.Author(s): Albert J. Kooistra, Márton Vass, Ross McGuire, Rob Leurs, Iwan J. P. de Esch, Gert Vriend, Stefan Verhoeven, Chris de GraafPublished in ChemMedChem by Wiley in 2018, page: 614-62610.1002/cmdc.201700754
- 2.Author(s): Ross McGuire, Stefan Verhoeven, Márton Vass, Gerrit Vriend, Iwan J. P. de Esch, Scott J. Lusher, Rob Leurs, Lars Ridder, Albert J. Kooistra, Tina Ritschel, Chris de GraafPublished in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2017, page: 115-12110.1021/acs.jcim.6b00686
Mentions
Book section
4- 1.Author(s): Jonathan D TyzackPublished in Comprehensive Pharmacology by Elsevier in 2022, page: 769-79110.1016/b978-0-12-820472-6.00067-0
- 2.Author(s): Dominique Sydow, Jaime Rodríguez-Guerra, Andrea VolkamerPublished in ACS Symposium Series, Teaching Programming across the Chemistry Curriculum by American Chemical Society in 2021, page: 135-15810.1021/bk-2021-1387.ch010
- 3.Author(s): Albert J. Kooistra, Andrea VolkamerPublished in Annual Reports in Medicinal Chemistry, Platform Technologies in Drug Discovery and Validation by Elsevier in 2017, page: 197-23610.1016/bs.armc.2017.08.001
- 4.Author(s): Márton Vass, Albert J. Kooistra, Stefan Verhoeven, David Gloriam, Iwan J. P. de Esch, Chris de GraafPublished in Methods in Molecular Biology, Computational Methods for GPCR Drug Discovery by Springer New York in 2017, page: 73-11310.1007/978-1-4939-7465-8_4
Journal articles
24- 1.Author(s): Ruchira Joshi, Zipeng Zheng, Palak Agarwal, Ma’mon M. Hatmal, Xinmin Chang, Paul Seidler, Ian S. HaworthPublished in Artificial Intelligence Chemistry by Elsevier BV in 2024, page: 10006310.1016/j.aichem.2024.100063
- 2.Author(s): Charlotte A. Hoogstraten, Jan B. Koenderink, Carolijn E. van Straaten, Tom Scheer-Weijers, Jan A.M. Smeitink, Tom J.J. Schirris, Frans G.M. RusselPublished in Toxicology in Vitro by Elsevier BV in 2024, page: 10574010.1016/j.tiv.2023.105740
- 3.Author(s): Tom Dekker, Mathilde A. C. H. Janssen, Christina Sutherland, Rene W. M. Aben, Hans W. Scheeren, Daniel Blanco-Ania, Floris P. J. T. Rutjes, Maikel Wijtmans, Iwan J. P. de EschPublished in ACS Medicinal Chemistry Letters by American Chemical Society (ACS) in 2023, page: 583-59010.1021/acsmedchemlett.2c00503
- 4.Author(s): Dominique Sydow, Jaime Rodríguez-Guerra, Andrea VolkamerPublished in Journal of Open Source Software by The Open Journal in 2022, page: 395110.21105/joss.03951
- 5.Author(s): Tomoki Yonezawa, Tsuyoshi Esaki, Kazuyoshi IkedaPublished in Chem-Bio Informatics Journal by Chem-Bio Informatics Society in 2022, page: 38-4510.1273/cbij.22.38
- 6.Author(s): Alan E. Bilsland, Angelo Pugliese, Justin BowerPublished in RSC Medicinal Chemistry by Royal Society of Chemistry (RSC) in 2022, page: 1205-121110.1039/d2md00152g
- 7.Author(s): Silvia Chines, Christiane Ehrt, Marco Potowski, Felix Biesenkamp, Lars Grützbach, Susanne Brunner, Frederik van den Broek, Shilpa Bali, Katja Ickstadt, Andreas BrunschweigerPublished in Chemical Science by Royal Society of Chemistry (RSC) in 2022, page: 11221-1123110.1039/d2sc02474h
- 8.Author(s): Anuraj NayarisseriPublished in Current Topics in Medicinal Chemistry by Bentham Science Publishers Ltd. in 2020, page: 1651-166010.2174/156802662019200701164759
- 9.Author(s): Nalini Schaduangrat, Samuel Lampa, Saw Simeon, Matthew Paul Gleeson, Ola Spjuth, Chanin NantasenamatPublished in Journal of Cheminformatics by Springer Science and Business Media LLC in 202010.1186/s13321-020-0408-x
- 10.Author(s): Michael P. Mazanetz, Charlotte H.F. Goode, Ewa I. ChudykPublished in Current Medicinal Chemistry by Bentham Science Publishers Ltd. in 2020, page: 6458-647910.2174/0929867326666190409141016
- 11.Author(s): Georgi K Kanev, Chris de Graaf, Bart A Westerman, Iwan J P de Esch, Albert J KooistraPublished in Nucleic Acids Research by Oxford University Press (OUP) in 2020, page: D562-D56910.1093/nar/gkaa895
- 12.Author(s): Adnane Aouidate, Adib Ghaleb, Samir Chtita, Mohammed Aarjane, Abdellah Ousaa, Hamid Maghat, Abdelouahid Sbai, M’barek Choukrad, Mohammed Bouachrine, Tahar LakhlifiPublished in Journal of Biomolecular Structure and Dynamics by Informa UK Limited in 2020, page: 4522-453510.1080/07391102.2020.1779130
- 13.Author(s): Sankalp Jain, Ulf Norinder, Sylvia E. Escher, Barbara ZdrazilPublished in Chemical Research in Toxicology by American Chemical Society (ACS) in 2020, page: 656-66810.1021/acs.chemrestox.0c00511
- 14.Author(s): Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, Andrea VolkamerPublished in Journal of Chemical Information and Modeling by American Chemical Society (ACS) in 2019, page: 4083-408610.1021/acs.jcim.9b00662
- 15.Author(s): Magdalena Galster, Marius Löppenberg, Fabian Galla, Frederik Börgel, Oriana Agoglitta, Johannes Kirchmair, Ralph HollPublished in Tetrahedron by Elsevier BV in 2019, page: 486-50910.1016/j.tet.2018.12.011
- 16.Author(s): Jonathan D. Tyzack, Johannes KirchmairPublished in Chemical Biology & Drug Design by Wiley in 2019, page: 377-38610.1111/cbdd.13445
- 17.Author(s): Filip Miljković, Raquel Rodríguez-Pérez, Jürgen BajorathPublished in Journal of Medicinal Chemistry by American Chemical Society (ACS) in 2019, page: 8738-874810.1021/acs.jmedchem.9b00867
- 18.Author(s): Han‐Wen Pei, Aatto LaaksonenPublished in Journal of Computational Chemistry by Wiley in 2019, page: 2539-254910.1002/jcc.26028
- 19.Author(s): Márton Vass, Albert J. Kooistra, Dehua Yang, Raymond C. Stevens, Ming-Wei Wang, Chris de GraafPublished in Trends in Pharmacological Sciences by Elsevier BV in 2018, page: 494-51210.1016/j.tips.2018.02.004
- 20.Author(s): Christiane Ehrt, Tobias Brinkjost, Oliver KochPublished in PLOS Computational Biology by Public Library of Science (PLoS) in 2018, page: e100648310.1371/journal.pcbi.1006483
- 21.Author(s): Márton Vass, Sabina Podlewska, Iwan J. P. de Esch, Andrzej J. Bojarski, Rob Leurs, Albert J. Kooistra, Chris de GraafPublished in Journal of Medicinal Chemistry by American Chemical Society (ACS) in 2018, page: 3784-383910.1021/acs.jmedchem.8b00836
- 22.Author(s): Filip Miljković, Jürgen BajorathPublished in ACS Omega by American Chemical Society (ACS) in 2018, page: 1147-115310.1021/acsomega.7b01960
- 23.Author(s): Fleur M. Ferguson, Nathanael S. GrayPublished in Nature Reviews Drug Discovery by Springer Science and Business Media LLC in 2018, page: 353-37710.1038/nrd.2018.21
- 24.Author(s): Mariana González-Medina, J. Jesús Naveja, Norberto Sánchez-Cruz, José L. Medina-FrancoPublished in RSC Advances by Royal Society of Chemistry (RSC) in 2017, page: 54153-5416310.1039/c7ra11831g
Other
3- 1.Author(s): Liting Ren, Yitian Bai, Chenyu Shi, Ying Tan, Shuyan Zhao, Qi Li, Daniel J Macqueen, Shikai LiuPublished in 202410.1101/2024.11.07.622431
- 2.Author(s): Babs Briels, Chris de Graaf, Andreas BenderPublished in Structural Biology in Drug Discovery by Wiley in 2020, page: 53-7710.1002/9781118681121.ch3
- 3.Author(s): Valerie J. GilletPublished in Biomolecular and Bioanalytical Techniques by Wiley in 2019, page: 17-3610.1002/9781119483977.ch2
Contributors
Contact person
Netherlands eScience Center
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