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Items: 1 to 50 of 111

1.

Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space.

Sosnin S, Karlov D, Tetko IV, Fedorov MV.

J Chem Inf Model. 2019 Mar 25;59(3):1062-1072. doi: 10.1021/acs.jcim.8b00685. Epub 2019 Jan 23.

PMID:
30589269
2.

A Survey of Multi-task Learning Methods in Chemoinformatics.

Sosnin S, Vashurina M, Withnall M, Karpov P, Fedorov M, Tetko IV.

Mol Inform. 2019 Apr;38(4):e1800108. doi: 10.1002/minf.201800108. Epub 2018 Nov 28. Review.

3.

Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays.

Ghosh D, Koch U, Hadian K, Sattler M, Tetko IV.

J Chem Inf Model. 2018 May 29;58(5):933-942. doi: 10.1021/acs.jcim.7b00574. Epub 2018 Apr 18.

PMID:
29667823
4.

Rational design of isonicotinic acid hydrazide derivatives with antitubercular activity: Machine learning, molecular docking, synthesis and biological testing.

Kovalishyn V, Grouleff J, Semenyuta I, Sinenko VO, Slivchuk SR, Hodyna D, Brovarets V, Blagodatny V, Poda G, Tetko IV, Metelytsia L.

Chem Biol Drug Des. 2018 Jul;92(1):1272-1278. doi: 10.1111/cbdd.13188. Epub 2018 May 6.

PMID:
29536635
5.

Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform.

Kovalishyn V, Abramenko N, Kopernyk I, Charochkina L, Metelytsia L, Tetko IV, Peijnenburg W, Kustov L.

Food Chem Toxicol. 2018 Feb;112:507-517. doi: 10.1016/j.fct.2017.08.008. Epub 2017 Aug 9. Review.

PMID:
28802948
6.

Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.

Withnall M, Chen H, Tetko IV.

ChemMedChem. 2018 Mar 20;13(6):599-606. doi: 10.1002/cmdc.201700303. Epub 2017 Aug 23.

7.

Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development.

Tetko IV, Maran U, Tropsha A.

Mol Inform. 2017 Mar;36(3). doi: 10.1002/minf.201600082. Epub 2016 Oct 25. Review.

PMID:
27778468
8.

Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?

Tetko IV, Engkvist O, Chen H.

Future Med Chem. 2016 Oct;8(15):1801-1806. Epub 2016 Sep 15. No abstract available.

9.

BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry.

Tetko IV, Engkvist O, Koch U, Reymond JL, Chen H.

Mol Inform. 2016 Dec;35(11-12):615-621. doi: 10.1002/minf.201600073. Epub 2016 Jul 28.

10.

A renaissance of neural networks in drug discovery.

Baskin II, Winkler D, Tetko IV.

Expert Opin Drug Discov. 2016 Aug;11(8):785-95. doi: 10.1080/17460441.2016.1201262. Epub 2016 Jul 4. Review.

PMID:
27295548
11.

ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.

Novotarskyi S, Abdelaziz A, Sushko Y, Körner R, Vogt J, Tetko IV.

Chem Res Toxicol. 2016 May 16;29(5):768-75. doi: 10.1021/acs.chemrestox.5b00481. Epub 2016 Apr 27.

12.

Identification of Small-Molecule Frequent Hitters of Glutathione S-Transferase-Glutathione Interaction.

Brenke JK, Salmina ES, Ringelstetter L, Dornauer S, Kuzikov M, Rothenaigner I, Schorpp K, Giehler F, Gopalakrishnan J, Kieser A, Gul S, Tetko IV, Hadian K.

J Biomol Screen. 2016 Jul;21(6):596-607. doi: 10.1177/1087057116639992. Epub 2016 Apr 4.

PMID:
27044684
13.

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project.

Mansouri K, Abdelaziz A, Rybacka A, Roncaglioni A, Tropsha A, Varnek A, Zakharov A, Worth A, Richard AM, Grulke CM, Trisciuzzi D, Fourches D, Horvath D, Benfenati E, Muratov E, Wedebye EB, Grisoni F, Mangiatordi GF, Incisivo GM, Hong H, Ng HW, Tetko IV, Balabin I, Kancherla J, Shen J, Burton J, Nicklaus M, Cassotti M, Nikolov NG, Nicolotti O, Andersson PL, Zang Q, Politi R, Beger RD, Todeschini R, Huang R, Farag S, Rosenberg SA, Slavov S, Hu X, Judson RS.

Environ Health Perspect. 2016 Jul;124(7):1023-33. doi: 10.1289/ehp.1510267. Epub 2016 Feb 23.

14.

The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS.

Tetko IV, M Lowe D, Williams AJ.

J Cheminform. 2016 Jan 22;8:2. doi: 10.1186/s13321-016-0113-y. eCollection 2016.

15.

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches.

Tetko IV, Varbanov HP, Galanski M, Talmaciu M, Platts JA, Ravera M, Gabano E.

J Inorg Biochem. 2016 Mar;156:1-13. doi: 10.1016/j.jinorgbio.2015.12.006. Epub 2015 Dec 11.

PMID:
26717258
16.
17.

Identifying potential endocrine disruptors among industrial chemicals and their metabolites--development and evaluation of in silico tools.

Rybacka A, Rudén C, Tetko IV, Andersson PL.

Chemosphere. 2015 Nov;139:372-8. doi: 10.1016/j.chemosphere.2015.07.036. Epub 2015 Jul 24.

PMID:
26210185
18.

Using Online Tool (iPrior) for Modeling ToxCast™ Assays Towards Prioritization of Animal Toxicity Testing.

Abdelaziz A, Sushko Y, Novotarskyi S, Körner R, Brandmaier S, Tetko IV.

Comb Chem High Throughput Screen. 2015;18(4):420-38.

PMID:
25747436
19.

Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.

Sushko Y, Novotarskyi S, Körner R, Vogt J, Abdelaziz A, Tetko IV.

J Cheminform. 2014 Dec 11;6(1):48. doi: 10.1186/s13321-014-0048-0. eCollection 2014.

20.

How accurately can we predict the melting points of drug-like compounds?

Tetko IV, Sushko Y, Novotarskyi S, Patiny L, Kondratov I, Petrenko AE, Charochkina L, Asiri AM.

J Chem Inf Model. 2014 Dec 22;54(12):3320-9. doi: 10.1021/ci5005288. Epub 2014 Dec 9.

21.

Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method.

Cassotti M, Ballabio D, Consonni V, Mauri A, Tetko IV, Todeschini R.

Altern Lab Anim. 2014 Mar;42(1):31-41. Erratum in: Altern Lab Anim. 2014 Sep;42(4):221-2.

PMID:
24773486
22.

The QSPR-THESAURUS: the online platform of the CADASTER project.

Brandmaier S, Peijnenburg W, Durjava MK, Kolar B, Gramatica P, Papa E, Bhhatarai B, Kovarich S, Cassani S, Roy PP, Rahmberg M, Öberg T, Jeliazkova N, Golsteijn L, Comber M, Charochkina L, Novotarskyi S, Sushko I, Abdelaziz A, D'Onofrio E, Kunwar P, Ruggiu F, Tetko IV.

Altern Lab Anim. 2014 Mar;42(1):13-24.

PMID:
24773484
23.

Experimental and theoretical studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO).

Tetko IV, Schramm KW, Knepper T, Peijnenburg WJ, Hendriks AJ, Navas JM, Nicholls IA, Oberg T, Todeschini R, Schlosser E, Brandmaier S.

Altern Lab Anim. 2014 Mar;42(1):7-11. No abstract available.

PMID:
24773483
24.

Nonlinear dimensionality reduction for visualizing toxicity data: distance-based versus topology-based approaches.

Kireeva NV, Ovchinnikova SI, Tetko IV, Asiri AM, Balakin KV, Tsivadze AY.

ChemMedChem. 2014 May;9(5):1047-59. doi: 10.1002/cmdc.201400027. Epub 2014 Apr 11.

PMID:
24729490
25.

Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM).

Vorberg S, Tetko IV.

Mol Inform. 2014 Jan;33(1):73-85. doi: 10.1002/minf.201300030. Epub 2013 Nov 28.

26.

Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens.

Schorpp K, Rothenaigner I, Salmina E, Reinshagen J, Low T, Brenke JK, Gopalakrishnan J, Tetko IV, Gul S, Hadian K.

J Biomol Screen. 2014 Jun;19(5):715-26. doi: 10.1177/1087057113516861. Epub 2013 Dec 26.

27.

Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions.

Tetko IV, Novotarskyi S, Sushko I, Ivanov V, Petrenko AE, Dieden R, Lebon F, Mathieu B.

J Chem Inf Model. 2013 Aug 26;53(8):1990-2000. doi: 10.1021/ci400213d. Epub 2013 Jul 15.

28.
29.

Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool.

Tetko IV, Sopasakis P, Kunwar P, Brandmaier S, Novoratskyi S, Charochkina L, Prokopenko V, Peijnenburg WJ.

Altern Lab Anim. 2013 Mar;41(1):127-35.

PMID:
23614549
30.

From descriptors to predicted properties: experimental design by using applicability domain estimation.

Brandmaier S, Novotarskyi S, Sushko I, Tetko IV.

Altern Lab Anim. 2013 Mar;41(1):33-47.

PMID:
23614543
31.

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM).

Oprisiu I, Novotarskyi S, Tetko IV.

J Cheminform. 2013 Jan 15;5(1):4. doi: 10.1186/1758-2946-5-4.

32.

Robustness in experimental design: A study on the reliability of selection approaches.

Brandmaier S, Tetko IV.

Comput Struct Biotechnol J. 2013 Jun 30;7:e201305002. doi: 10.5936/csbj.201305002. eCollection 2013.

33.

Large, chemically diverse dataset of logP measurements for benchmarking studies.

Martel S, Gillerat F, Carosati E, Maiarelli D, Tetko IV, Mannhold R, Carrupt PA.

Eur J Pharm Sci. 2013 Jan 23;48(1-2):21-9. doi: 10.1016/j.ejps.2012.10.019. Epub 2012 Nov 3.

PMID:
23131797
34.

ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.

Sushko I, Salmina E, Potemkin VA, Poda G, Tetko IV.

J Chem Inf Model. 2012 Aug 27;52(8):2310-6. doi: 10.1021/ci300245q. Epub 2012 Aug 10.

35.

PLS-optimal: a stepwise D-optimal design based on latent variables.

Brandmaier S, Sahlin U, Tetko IV, Öberg T.

J Chem Inf Model. 2012 Apr 23;52(4):975-83. doi: 10.1021/ci3000198. Epub 2012 Apr 11.

PMID:
22462577
36.

The perspectives of computational chemistry modeling.

Tetko IV.

J Comput Aided Mol Des. 2012 Jan;26(1):135-6. doi: 10.1007/s10822-011-9513-2. Epub 2011 Dec 11.

PMID:
22160554
37.

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

Sushko I, Novotarskyi S, Körner R, Pandey AK, Rupp M, Teetz W, Brandmaier S, Abdelaziz A, Prokopenko VV, Tanchuk VY, Todeschini R, Varnek A, Marcou G, Ertl P, Potemkin V, Grishina M, Gasteiger J, Schwab C, Baskin II, Palyulin VA, Radchenko EV, Welsh WJ, Kholodovych V, Chekmarev D, Cherkasov A, Aires-de-Sousa J, Zhang QY, Bender A, Nigsch F, Patiny L, Williams A, Tkachenko V, Tetko IV.

J Comput Aided Mol Des. 2011 Jun;25(6):533-54. doi: 10.1007/s10822-011-9440-2. Epub 2011 Jun 10.

38.

A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition.

Novotarskyi S, Sushko I, Körner R, Pandey AK, Tetko IV.

J Chem Inf Model. 2011 Jun 27;51(6):1271-80. doi: 10.1021/ci200091h. Epub 2011 May 20.

PMID:
21598906
39.

Predicting the pKa of small molecule.

Rupp M, Körner R, Tetko IV.

Comb Chem High Throughput Screen. 2011 Jun 1;14(5):307-27. Review.

PMID:
21470178
40.

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals.

Bhhatarai B, Teetz W, Liu T, Öberg T, Jeliazkova N, Kochev N, Pukalov O, Tetko IV, Kovarich S, Papa E, Gramatica P.

Mol Inform. 2011 Mar 14;30(2-3):189-204. doi: 10.1002/minf.201000133. Epub 2011 Mar 17.

PMID:
27466773
41.

Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.

Sushko I, Novotarskyi S, Körner R, Pandey AK, Cherkasov A, Li J, Gramatica P, Hansen K, Schroeter T, Müller KR, Xi L, Liu H, Yao X, Öberg T, Hormozdiari F, Dao P, Sahinalp C, Todeschini R, Polishchuk P, Artemenko A, Kuz'min V, Martin TM, Young DM, Fourches D, Muratov E, Tropsha A, Baskin I, Horvath D, Marcou G, Muller C, Varnek A, Prokopenko VV, Tetko IV.

J Chem Inf Model. 2010 Dec 27;50(12):2094-111. doi: 10.1021/ci100253r. Epub 2010 Oct 29.

PMID:
21033656
42.

Estimation of Acid Dissociation Constants Using Graph Kernels.

Rupp M, Körner R, Tetko IV.

Mol Inform. 2010 Oct 11;29(10):731-40. doi: 10.1002/minf.201000072.

PMID:
27464016
43.

Cross-frequency coupling in mesiotemporal EEG recordings of epileptic patients.

Villa AE, Tetko IV.

J Physiol Paris. 2010 May-Sep;104(3-4):197-202. doi: 10.1016/j.jphysparis.2009.11.024. Epub 2009 Nov 26.

44.

Large-scale evaluation of log P predictors: local corrections may compensate insufficient accuracy and need of experimentally testing every other compound.

Tetko IV, Poda GI, Ostermann C, Mannhold R.

Chem Biodivers. 2009 Nov;6(11):1837-44. doi: 10.1002/cbdv.200900075.

PMID:
19937825
45.

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

Varnek A, Gaudin C, Marcou G, Baskin I, Pandey AK, Tetko IV.

J Chem Inf Model. 2009 Jan;49(1):133-44. doi: 10.1021/ci8002914.

PMID:
19125628
46.

Associative neural network.

Tetko IV.

Methods Mol Biol. 2008;458:185-202.

PMID:
19065811
47.

Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection.

Tetko IV, Sushko I, Pandey AK, Zhu H, Tropsha A, Papa E, Oberg T, Todeschini R, Fourches D, Varnek A.

J Chem Inf Model. 2008 Sep;48(9):1733-46. doi: 10.1021/ci800151m. Epub 2008 Aug 26.

PMID:
18729318
48.

FunCat functional inference with belief propagation and feature integration.

Surmeli D, Ratmann O, Mewes HW, Tetko IV.

Comput Biol Chem. 2008 Oct;32(5):375-7. doi: 10.1016/j.compbiolchem.2008.06.004. Epub 2008 Jul 3.

PMID:
18684672
49.

Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds.

Mannhold R, Poda GI, Ostermann C, Tetko IV.

J Pharm Sci. 2009 Mar;98(3):861-93. doi: 10.1002/jps.21494. Review.

PMID:
18683876
50.

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.

Zhu H, Tropsha A, Fourches D, Varnek A, Papa E, Gramatica P, Oberg T, Dao P, Cherkasov A, Tetko IV.

J Chem Inf Model. 2008 Apr;48(4):766-84. doi: 10.1021/ci700443v. Epub 2008 Mar 1.

PMID:
18311912

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