Search results
- 1.0573624 - ÚOCHB 2024 RIV GB eng J - Journal Article
Galgonek, Jakub - Vondrášek, Jiří
A comparison of approaches to accessing existing biological and chemical relational databases via SPARQL.
Journal of Cheminformatics. Roč. 15, č. 1 (2023), č. článku 61. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT(CZ) LM2018131
Institutional support: RVO:61388963
Keywords : Resource Description Framework * relational database * RDB-to-RDF mapping * SPARQL
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 8.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1186/s13321-023-00729-5
Permanent Link: https://hdl.handle.net/11104/0344026 - 2.0555488 - ÚMG 2022 RIV GB eng J - Journal Article
Šícho, M. - Liu, X. - Svozil, Daniel - van Westen, G.J.P.
GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics.
Journal of Cheminformatics. Roč. 13, č. 1 (2021), č. článku 73. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT(CZ) LM2018130
Research Infrastructure: CZ-OPENSCREEN III - 90130
Institutional support: RVO:68378050
Keywords : Graphical user interface * De novo drug design * Molecule generation * Deep learning * Web application
OECD category: Biochemistry and molecular biology
Impact factor: 8.489, year: 2021
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00550-y
Permanent Link: http://hdl.handle.net/11104/0329996 - 3.0554542 - ÚMG 2022 RIV GB eng J - Journal Article
Čmelo, I. - Voršilák, Milan - Svozil, Daniel
Profiling and analysis of chemical compounds using pointwise mutual information.
Journal of Cheminformatics. Roč. 13, č. 1 (2021), č. článku 3. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT(CZ) LM2018130
Research Infrastructure: CZ-OPENSCREEN III - 90130
Institutional support: RVO:68378050
Keywords : Hashed fingerprint * Structural key * Information theory * Pointwise mutual information * Synthetic accessibility
OECD category: Biochemistry and molecular biology
Impact factor: 8.489, year: 2021
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00483-y
Permanent Link: http://hdl.handle.net/11104/0329252 - 4.0543988 - MBÚ 2022 RIV GB eng J - Journal Article
Přívratský, J. - Novák, Jiří
MassSpecBlocks: a web-based tool to create building blocks and sequences of nonribosomal peptides and polyketides for tandem mass spectra analysis.
Journal of Cheminformatics. Roč. 13, č. 1 (2021), č. článku 51. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA ČR(CZ) GA21-17044S
Institutional support: RVO:61388971
Keywords : Mass spectrometry * Building blocks * Nonribosomal petides * Polyketides * Siderophores * MassSpecBlocks * CycloBranch * Tanimoto similarity * SmilesDrawer
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 8.489, year: 2021
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00530-2
Permanent Link: http://hdl.handle.net/11104/0321068 - 5.0542750 - ÚOCHB 2022 RIV GB eng J - Journal Article
Galgonek, Jakub - Vondrášek, Jiří
IDSM ChemWebRDF: SPARQLing small-molecule datasets.
Journal of Cheminformatics. Roč. 13, May 12 (2021), č. článku 38. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT(CZ) LM2018131
Institutional support: RVO:61388963
Keywords : SPARQL * resource descriptor framework * small-molecule datasets
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 8.489, year: 2021
Method of publishing: Open access
https://doi.org/10.1186/s13321-021-00515-1
Permanent Link: http://hdl.handle.net/11104/0320099 - 6.0539814 - ÚMG 2021 RIV GB eng J - Journal Article
Škuta, Ctibor - Cortes-Ciriano, I. - Dehaen, W. - Kříž, P. - van Westen, G.J.P. - Tetko, I. V. - Bender, A. - Svozil, Daniel
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.
Journal of Cheminformatics. Roč. 12, č. 1 (2020), č. článku 39. ISSN 1758-2946. E-ISSN 1758-2946
Institutional support: RVO:68378050
Keywords : Affinity fingerprint * Biological fingerprint * qsar * Similarity searching * Bioactivity modeling * Scaffold hopping
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 5.514, year: 2020
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00443-6
Permanent Link: http://hdl.handle.net/11104/0317517 - 7.0538137 - ÚMG 2021 RIV GB eng J - Journal Article
Cortes-Ciriano, I. - Škuta, Ctibor - Bender, A. - Svozil, Daniel
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.
Journal of Cheminformatics. Roč. 12, č. 1 (2020), č. článku 41. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT LM2015063
Institutional support: RVO:68378050
Keywords : qsar * Affinity fingerprints * ChEMBL * Bioactivity modeling * Cytotoxicity * Drug sensitivity prediction * Drug sensitivity
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 5.514, year: 2020
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00444-5
Permanent Link: http://hdl.handle.net/11104/0315960 - 8.0531356 - ÚMG 2021 RIV GB eng J - Journal Article
Voršilák, Milan - Kolář, Michal - Čmelo, I. - Svozil, Daniel
SYBA: Bayesian estimation of synthetic accessibility of organic compounds.
Journal of Cheminformatics. Roč. 12, č. 1 (2020), č. článku 35. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT(CZ) EF16_019/0000785; GA MŠMT(CZ) LM2018130
Institutional support: RVO:68378050
Keywords : Synthetic accessibility * Bayesian analysis * Bernoulli naive Bayes
OECD category: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
Impact factor: 5.514, year: 2020
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00439-2
Permanent Link: http://hdl.handle.net/11104/0310029 - 9.0507389 - ÚOCHB 2020 RIV GB eng J - Journal Article
Kratochvíl, Miroslav - Vondrášek, Jiří - Galgonek, Jakub
Interoperable chemical structure search service.
Journal of Cheminformatics. Roč. 11, Jun 28 (2019), č. článku 45. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT(CZ) LM2015047
Institutional support: RVO:61388963
Keywords : substructure search * small molecule databases * interoperability * linked data
OECD category: Biochemistry and molecular biology
Impact factor: 5.326, year: 2019
Method of publishing: Open access
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0367-2
Permanent Link: http://hdl.handle.net/11104/0298382File Download Size Commentary Version Access 0507389.pdf 3 1.4 MB Publisher’s postprint open-access - 10.0502391 - ÚMG 2019 RIV GB eng J - Journal Article
Sicho, M. - Voršilák, M. - Svozil, Daniel
Comment on ´The power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capability´.
Journal of Cheminformatics. Roč. 10, č. 1 (2018), č. článku 13. ISSN 1758-2946. E-ISSN 1758-2946
R&D Projects: GA MŠMT LM2015063
Institutional support: RVO:68378050
Keywords : virtual screening application * the power metric * model
OECD category: Biochemistry and molecular biology
Impact factor: 4.154, year: 2018
Permanent Link: http://hdl.handle.net/11104/0294333