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Items: 1 to 50 of 80

1.

Predicting Ames Mutagenicity Using Conformal Prediction in the Ames/QSAR International Challenge Project.

Norinder U, Ahlberg E, Carlsson L.

Mutagenesis. 2019 Mar 6;34(1):33-40. doi: 10.1093/mutage/gey038.

PMID:
30541036
2.

Quantification of Intracellular Accumulation and Retention of Lysosomotropic Macrocyclic Compounds by High-Throughput Imaging of Lysosomal Changes.

Easwaranathan A, Inci B, Ulrich S, Brunken L, Nikiforova V, Norinder U, Swanson S, Munic Kos V.

J Pharm Sci. 2019 Jan;108(1):652-660. doi: 10.1016/j.xphs.2018.11.001. Epub 2018 Nov 9.

PMID:
30419273
3.

Improvement of quantitative structure-activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project.

Honma M, Kitazawa A, Cayley A, Williams RV, Barber C, Hanser T, Saiakhov R, Chakravarti S, Myatt GJ, Cross KP, Benfenati E, Raitano G, Mekenyan O, Petkov P, Bossa C, Benigni R, Battistelli CL, Giuliani A, Tcheremenskaia O, DeMeo C, Norinder U, Koga H, Jose C, Jeliazkova N, Kochev N, Paskaleva V, Yang C, Daga PR, Clark RD, Rathman J.

Mutagenesis. 2019 Mar 6;34(1):3-16. doi: 10.1093/mutage/gey031.

4.

Evaluating parameters for ligand-based modeling with random forest on sparse data sets.

Kensert A, Alvarsson J, Norinder U, Spjuth O.

J Cheminform. 2018 Oct 11;10(1):49. doi: 10.1186/s13321-018-0304-9.

5.

Predicting Aromatic Amine Mutagenicity with Confidence: A Case Study Using Conformal Prediction.

Norinder U, Myatt G, Ahlberg E.

Biomolecules. 2018 Aug 29;8(3). pii: E85. doi: 10.3390/biom8030085.

6.

Fluoxetine Affects Differentiation of Midbrain Dopaminergic Neurons In Vitro.

Lupu D, Varshney MK, Mucs D, Inzunza J, Norinder U, Loghin F, Nalvarte I, Rüegg J.

Mol Pharmacol. 2018 Oct;94(4):1220-1231. doi: 10.1124/mol.118.112342. Epub 2018 Aug 16.

PMID:
30115672
7.

A large comparison of integrated SAR/QSAR models of the Ames test for mutagenicity$.

Benfenati E, Golbamaki A, Raitano G, Roncaglioni A, Manganelli S, Lemke F, Norinder U, Lo Piparo E, Honma M, Manganaro A, Gini G.

SAR QSAR Environ Res. 2018 Aug;29(8):591-611. doi: 10.1080/1062936X.2018.1497702. Epub 2018 Jul 27.

PMID:
30052064
8.

Conformal Regression for Quantitative Structure-Activity Relationship Modeling-Quantifying Prediction Uncertainty.

Svensson F, Aniceto N, Norinder U, Cortes-Ciriano I, Spjuth O, Carlsson L, Bender A.

J Chem Inf Model. 2018 May 29;58(5):1132-1140. doi: 10.1021/acs.jcim.8b00054. Epub 2018 May 10.

PMID:
29701973
9.

Maximizing gain in high-throughput screening using conformal prediction.

Svensson F, Afzal AM, Norinder U, Bender A.

J Cheminform. 2018 Feb 21;10(1):7. doi: 10.1186/s13321-018-0260-4.

10.

Predicting skin sensitizers with confidence - Using conformal prediction to determine applicability domain of GARD.

Forreryd A, Norinder U, Lindberg T, Lindstedt M.

Toxicol In Vitro. 2018 Apr;48:179-187. doi: 10.1016/j.tiv.2018.01.021. Epub 2018 Jan 31.

11.

Whole genome microarray analysis of neural progenitor C17.2 cells during differentiation and validation of 30 neural mRNA biomarkers for estimation of developmental neurotoxicity.

Attoff K, Gliga A, Lundqvist J, Norinder U, Forsby A.

PLoS One. 2017 Dec 20;12(12):e0190066. doi: 10.1371/journal.pone.0190066. eCollection 2017.

12.

Cellular accumulation and lipid binding of perfluorinated alkylated substances (PFASs) - A comparison with lysosomotropic drugs.

Sanchez Garcia D, Sjödin M, Hellstrandh M, Norinder U, Nikiforova V, Lindberg J, Wincent E, Bergman Å, Cotgreave I, Munic Kos V.

Chem Biol Interact. 2018 Feb 1;281:1-10. doi: 10.1016/j.cbi.2017.12.021. Epub 2017 Dec 14.

13.

Erratum: Structural and conformational determinants of macrocycle cell permeability.

Over B, Matsson P, Tyrchan C, Artursson P, Doak BC, Foley MA, Hilgendorf C, Johnston SE, Lee MD 4th, Lewis RJ, McCarren P, Muncipinto G, Norinder U, Perry MWD, Duvall JR, Kihlberg J.

Nat Chem Biol. 2017 Jul 18;13(8):922. doi: 10.1038/nchembio0817-922a. No abstract available.

PMID:
28853740
14.

Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets.

Sun J, Carlsson L, Ahlberg E, Norinder U, Engkvist O, Chen H.

J Chem Inf Model. 2017 Jul 24;57(7):1591-1598. doi: 10.1021/acs.jcim.7b00159. Epub 2017 Jun 30.

PMID:
28628322
15.

Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework.

Lindh M, Karlén A, Norinder U.

Mol Pharm. 2017 May 1;14(5):1571-1576. doi: 10.1021/acs.molpharmaceut.7b00007. Epub 2017 Apr 17.

PMID:
28335598
16.

Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction.

Svensson F, Norinder U, Bender A.

J Chem Inf Model. 2017 Mar 27;57(3):439-444. doi: 10.1021/acs.jcim.6b00532. Epub 2017 Feb 28.

PMID:
28195474
17.

Binary classification of imbalanced datasets using conformal prediction.

Norinder U, Boyer S.

J Mol Graph Model. 2017 Mar;72:256-265. doi: 10.1016/j.jmgm.2017.01.008. Epub 2017 Jan 6.

PMID:
28135672
18.

Alterations in high-density lipoprotein proteome and function associated with persistent organic pollutants.

Ljunggren SA, Helmfrid I, Norinder U, Fredriksson M, Wingren G, Karlsson H, Lindahl M.

Environ Int. 2017 Jan;98:204-211. doi: 10.1016/j.envint.2016.11.008. Epub 2016 Nov 16.

PMID:
27865523
19.

Modelling compound cytotoxicity using conformal prediction and PubChem HTS data.

Svensson F, Norinder U, Bender A.

Toxicol Res (Camb). 2016 Oct 31;6(1):73-80. doi: 10.1039/c6tx00252h. eCollection 2017 Jan 1.

20.

Structural and conformational determinants of macrocycle cell permeability.

Over B, Matsson P, Tyrchan C, Artursson P, Doak BC, Foley MA, Hilgendorf C, Johnston SE, Lee MD 4th, Lewis RJ, McCarren P, Muncipinto G, Norinder U, Perry MW, Duvall JR, Kihlberg J.

Nat Chem Biol. 2016 Dec;12(12):1065-1074. doi: 10.1038/nchembio.2203. Epub 2016 Oct 17. Erratum in: Nat Chem Biol. 2017 Jul 18;13(8):922.

PMID:
27748751
21.

A proposed framework for the systematic review and integrated assessment (SYRINA) of endocrine disrupting chemicals.

Vandenberg LN, Ågerstrand M, Beronius A, Beausoleil C, Bergman Å, Bero LA, Bornehag CG, Boyer CS, Cooper GS, Cotgreave I, Gee D, Grandjean P, Guyton KZ, Hass U, Heindel JJ, Jobling S, Kidd KA, Kortenkamp A, Macleod MR, Martin OV, Norinder U, Scheringer M, Thayer KA, Toppari J, Whaley P, Woodruff TJ, Rudén C.

Environ Health. 2016 Jul 14;15(1):74. doi: 10.1186/s12940-016-0156-6. Review.

22.

Conformal Prediction Classification of a Large Data Set of Environmental Chemicals from ToxCast and Tox21 Estrogen Receptor Assays.

Norinder U, Boyer S.

Chem Res Toxicol. 2016 Jun 20;29(6):1003-10. doi: 10.1021/acs.chemrestox.6b00037. Epub 2016 May 13.

PMID:
27152554
23.

Conformal prediction to define applicability domain - A case study on predicting ER and AR binding.

Norinder U, Rybacka A, Andersson PL.

SAR QSAR Environ Res. 2016 Apr;27(4):303-16. doi: 10.1080/1062936X.2016.1172665. Epub 2016 Apr 18.

PMID:
27088868
24.

Introducing conformal prediction in predictive modeling for regulatory purposes. A transparent and flexible alternative to applicability domain determination.

Norinder U, Carlsson L, Boyer S, Eklund M.

Regul Toxicol Pharmacol. 2015 Mar;71(2):279-84. doi: 10.1016/j.yrtph.2014.12.021. Epub 2015 Jan 2.

PMID:
25559551
25.

Evaluation of 309 molecules as inducers of CYP3A4, CYP2B6, CYP1A2, OATP1B1, OCT1, MDR1, MRP2, MRP3 and BCRP in cryopreserved human hepatocytes in sandwich culture.

Badolo L, Jensen B, Säll C, Norinder U, Kallunki P, Montanari D.

Xenobiotica. 2015 Feb;45(2):177-87. doi: 10.3109/00498254.2014.955831. Epub 2014 Sep 3.

PMID:
25183402
26.

Introducing conformal prediction in predictive modeling. A transparent and flexible alternative to applicability domain determination.

Norinder U, Carlsson L, Boyer S, Eklund M.

J Chem Inf Model. 2014 Jun 23;54(6):1596-603. doi: 10.1021/ci5001168. Epub 2014 May 21.

PMID:
24797111
27.

Choosing feature selection and learning algorithms in QSAR.

Eklund M, Norinder U, Boyer S, Carlsson L.

J Chem Inf Model. 2014 Mar 24;54(3):837-43. doi: 10.1021/ci400573c. Epub 2014 Mar 5.

PMID:
24460242
28.

Beyond the scope of Free-Wilson analysis: building interpretable QSAR models with machine learning algorithms.

Chen H, Carlsson L, Eriksson M, Varkonyi P, Norinder U, Nilsson I.

J Chem Inf Model. 2013 Jun 24;53(6):1324-36. doi: 10.1021/ci4001376. Epub 2013 Jun 12.

PMID:
23789733
29.

QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality.

Wood DJ, Carlsson L, Eklund M, Norinder U, Stålring J.

J Comput Aided Mol Des. 2013 Mar;27(3):203-19. doi: 10.1007/s10822-013-9639-5. Epub 2013 Mar 16.

30.

Representing descriptors derived from multiple conformations as uncertain features for machine learning.

Norinder U, Boström H.

J Mol Model. 2013 Jun;19(6):2679-85. doi: 10.1007/s00894-013-1806-z. Epub 2013 Mar 12.

PMID:
23479283
31.

In silico categorization of in vivo intrinsic clearance using machine learning.

Hsiao YW, Fagerholm U, Norinder U.

Mol Pharm. 2013 Apr 1;10(4):1318-21. doi: 10.1021/mp300484r. Epub 2013 Mar 4.

PMID:
23427914
32.

QSAR investigation of NaV1.7 active compounds using the SVM/Signature approach and the Bioclipse Modeling platform.

Norinder U, Ek ME.

Bioorg Med Chem Lett. 2013 Jan 1;23(1):261-3. doi: 10.1016/j.bmcl.2012.10.102. Epub 2012 Oct 31.

PMID:
23177785
33.

Introducing uncertainty in predictive modeling--friend or foe?

Norinder U, Boström H.

J Chem Inf Model. 2012 Nov 26;52(11):2815-22. doi: 10.1021/ci3003446. Epub 2012 Oct 31.

PMID:
23039214
34.

Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions.

Karlgren M, Vildhede A, Norinder U, Wisniewski JR, Kimoto E, Lai Y, Haglund U, Artursson P.

J Med Chem. 2012 May 24;55(10):4740-63. doi: 10.1021/jm300212s. Epub 2012 May 15.

35.

A pragmatic approach using first-principle methods to address site of metabolism with implications for reactive metabolite formation.

Hsiao YW, Petersson C, Svensson MA, Norinder U.

J Chem Inf Model. 2012 Mar 26;52(3):686-95. doi: 10.1021/ci200523f. Epub 2012 Feb 24.

PMID:
22299574
36.

Benchmarking Variable Selection in QSAR.

Eklund M, Norinder U, Boyer S, Carlsson L.

Mol Inform. 2012 Feb;31(2):173-9. doi: 10.1002/minf.201100142. Epub 2012 Feb 8.

PMID:
27476962
37.

Automated QSAR with a Hierarchy of Global and Local Models.

Wood DJ, Buttar D, Cumming JG, Davis AM, Norinder U, Rodgers SL.

Mol Inform. 2011 Dec;30(11-12):960-72. doi: 10.1002/minf.201100107. Epub 2011 Nov 15.

PMID:
27468151
38.

Trade-off between accuracy and interpretability for predictive in silico modeling.

Johansson U, Sönströd C, Norinder U, Boström H.

Future Med Chem. 2011 Apr;3(6):647-63. doi: 10.4155/fmc.11.23.

PMID:
21554073
39.

Structural features determining the intestinal epithelial permeability and efflux of novel HIV-1 protease inhibitors.

Lazorova L, Hubatsch I, Ekegren JK, Gising J, Nakai D, Zaki NM, Bergström CA, Norinder U, Larhed M, Artursson P.

J Pharm Sci. 2011 Sep;100(9):3763-72. doi: 10.1002/jps.22570. Epub 2011 Apr 13.

40.

Evaluation of quantitative structure-activity relationship modeling strategies: local and global models.

Helgee EA, Carlsson L, Boyer S, Norinder U.

J Chem Inf Model. 2010 Apr 26;50(4):677-89. doi: 10.1021/ci900471e.

PMID:
20218538
41.

Identification of novel specific and general inhibitors of the three major human ATP-binding cassette transporters P-gp, BCRP and MRP2 among registered drugs.

Matsson P, Pedersen JM, Norinder U, Bergström CA, Artursson P.

Pharm Res. 2009 Aug;26(8):1816-31. doi: 10.1007/s11095-009-9896-0. Epub 2009 May 7.

PMID:
19421845
42.

Structural requirements for drug inhibition of the liver specific human organic cation transport protein 1.

Ahlin G, Karlsson J, Pedersen JM, Gustavsson L, Larsson R, Matsson P, Norinder U, Bergström CA, Artursson P.

J Med Chem. 2008 Oct 9;51(19):5932-42. doi: 10.1021/jm8003152. Epub 2008 Sep 13.

PMID:
18788725
43.

Prediction and identification of drug interactions with the human ATP-binding cassette transporter multidrug-resistance associated protein 2 (MRP2; ABCC2).

Pedersen JM, Matsson P, Bergström CA, Norinder U, Hoogstraate J, Artursson P.

J Med Chem. 2008 Jun 12;51(11):3275-87. doi: 10.1021/jm7015683. Epub 2008 May 6.

PMID:
18457386
44.

A global drug inhibition pattern for the human ATP-binding cassette transporter breast cancer resistance protein (ABCG2).

Matsson P, Englund G, Ahlin G, Bergström CA, Norinder U, Artursson P.

J Pharmacol Exp Ther. 2007 Oct;323(1):19-30. Epub 2007 Jul 6.

PMID:
17616561
45.

Age related changes in brain metabolites observed by 1H MRS in APP/PS1 mice.

Oberg J, Spenger C, Wang FH, Andersson A, Westman E, Skoglund P, Sunnemark D, Norinder U, Klason T, Wahlund LO, Lindberg M.

Neurobiol Aging. 2008 Sep;29(9):1423-33. Epub 2007 Apr 16.

PMID:
17434239
46.

Structure-interaction relationships between the bile acid GCA and pharmaceuticals using multivariate data analysis and capillary electrophoresis.

Stålberg O, Kruusmägi M, Svensson MA, Norinder U, Pettersson C.

J Pharm Sci. 2007 Aug;96(8):2057-73.

PMID:
17286289
47.

Prediction of ADMET Properties.

Norinder U, Bergström CA.

ChemMedChem. 2006 Sep;1(9):920-37. Review.

PMID:
16952133
48.

Discrimination between modes of toxic action of phenols using rule based methods.

Norinder U, Lidén P, Boström H.

Mol Divers. 2006 May;10(2):207-12. Epub 2006 May 24.

PMID:
16721627
49.

In silico modelling of ADMET-a minireview of work from 2000 to 2004.

Norinder U.

SAR QSAR Environ Res. 2005 Feb-Apr;16(1-2):1-11. Review.

PMID:
15844440
50.

Exploring the role of different drug transport routes in permeability screening.

Matsson P, Bergström CA, Nagahara N, Tavelin S, Norinder U, Artursson P.

J Med Chem. 2005 Jan 27;48(2):604-13.

PMID:
15658873

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