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J Cheminform
JSON
ISSN
1758-2946
ISSN-L
1758-2946
IUID
e7e85692ee8443cc8acb8547290b6b86
Modified
2020-11-27T13:12:56.992Z
Created
2018-12-05T11:18:41.765Z
Year 2025
PubMed
DOI
Crossref
PKSmart: an open-source computational model to predict intravenous pharmacokinetics of small molecules.
Seal S, Trapotsi MA, Mahale M, ..., Spjuth O, Bender A
J Cheminform
17
(1) 147 [2025-09-26; online 2025-09-26]
Year 2024
PubMed
DOI
Crossref
CPSign: conformal prediction for cheminformatics modeling.
Arvidsson McShane S, Norinder U, Alvarsson J, ..., Carlsson L, Spjuth O
J Cheminform
16
(1) 75 [2024-06-28; online 2024-06-28]
Year 2023
PubMed
DOI
Crossref
Merging bioactivity predictions from cell morphology and chemical fingerprint models using similarity to training data.
Seal S, Yang H, Trapotsi MA, ..., Spjuth O, Bender A
J Cheminform
15
(1) 56 [2023-06-02; online 2023-06-02]
Year 2022
PubMed
DOI
Crossref
SimVec: predicting polypharmacy side effects for new drugs.
Lukashina N
, Kartysheva E,
Spjuth O
, Virko E, Shpilman A
J Cheminform
14
(1) 49 [2022-07-26; online 2022-07-26]
Year 2021
PubMed
DOI
Crossref
Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning.
Norinder U
,
Spjuth O
,
Svensson F
J Cheminform
13
(1) 77 [2021-10-02; online 2021-10-02]
PubMed
DOI
Crossref
Using informative features in machine learning based method for COVID-19 drug repurposing.
Aghdam R
,
Habibi M
,
Taheri G
J Cheminform
13
(1) 70 [2021-09-20; online 2021-09-20]
DDLS Fellow
Golnaz Taheri
PubMed
DOI
Crossref
Assessing the calibration in toxicological in vitro models with conformal prediction.
Morger A,
Svensson F
,
Arvidsson McShane S
, ...,
Spjuth O
,
Volkamer A
J Cheminform
13
(1) 35 [2021-04-29; online 2021-04-29]
Year 2019
PubMed
DOI
Crossref
QligFEP: an automated workflow for small molecule free energy calculations in Q.
Jespers W
,
Esguerra M
,
Åqvist J
,
Gutiérrez-de-Terán H
J Cheminform
11
(1) 26 [2019-04-02; online 2019-04-02]
Year 2017
PubMed
DOI
Crossref
Systematic exploration of multiple drug binding sites.
Bálint M, Jeszenői N, Horváth I, van der Spoel D,
Hetényi C
J Cheminform
9
(1) 65 [2017-12-28; online 2017-12-28]
Year 2016
PubMed
DOI
Crossref
Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principles.
Lampa S, Alvarsson J,
Spjuth O
J Cheminform
8
(-) 67 [2016-11-24; online 2016-11-24]
PubMed
DOI
Crossref
XMetDB: an open access database for xenobiotic metabolism.
Spjuth O, Rydberg P, Willighagen EL, Evelo CT, Jeliazkova N
J Cheminform
8
(-) 47 [2016-09-15; online 2016-09-15]
Affiliated researcher
PubMed
DOI
Crossref
Large-scale ligand-based predictive modelling using support vector machines.
Alvarsson J, Lampa S, Schaal W, ..., Wikberg JE,
Spjuth O
J Cheminform
8
(-) 39 [2016-08-10; online 2016-08-10]
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Publications
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