Tetko IV (2024)
Tox24 Challenge.
Chemical research in toxicology, Issue 6, Vol. 37, 825-826
DOI: 10.1021/acs.chemrestox.4c00192, PubMed: 38769907

Hartog PBR, Krüger F, Genheden S, Tetko IV (2024)
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition.
Journal of cheminformatics, Issue 1, Vol. 16, 39
DOI: 10.1186/s13321-024-00824-1, PubMed: 38576047

Sturla S, Dai J, Kraegeloh A, Normura D, Tetko I, Wang Y, Serrano J (2024)
Invitation to Apply or Nominate for Membership in the Early Career Board of Chemical Research in Toxicology.
Chemical research in toxicology, Issue 2, Vol. 37, 127-128
DOI: 10.1021/acs.chemrestox.3c00415, PubMed: 38369925

Hunklinger A, Hartog P, Šícho M, Godin G, Tetko IV (2024)
The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challenge.
SLAS discovery : advancing life sciences R & D, Issue 2, Vol. 29, 100144
DOI: 10.1016/j.slasd.2024.01.005, PubMed: 38316342

Voinarovska V, Kabeshov M, Dudenko D, Genheden S, Tetko IV (2024)
When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges.
Journal of chemical information and modeling, Issue 1, Vol. 64, 42-56
DOI: 10.1021/acs.jcim.3c01524, PubMed: 38116926

Vincenzi M, Kremić A, Jouve A, Lattanzi R, Miele R, Benharouga M, Alfaidy N, Migrenne-Li S, Kanthasamy AG, Porcionatto M, Ferrara N, Tetko IV, Désaubry L, Nebigil CG (2023)
Therapeutic Potential of Targeting Prokineticin Receptors in Diseases.
Pharmacological reviews, Issue 6, Vol. 75, 1167-1199
DOI: 10.1124/pharmrev.122.000801, PubMed: 37684054

Klambauer G, Clevert DA, Shah I, Benfenati E, Tetko IV (2023)
Introduction to the Special Issue: AI Meets Toxicology.
Chemical research in toxicology, Issue 8, Vol. 36, 1163-1167
DOI: 10.1021/acs.chemrestox.3c00217, PubMed: 37599584

Vistoli G, Manelfi C, Talarico C, Fava A, Warshel A, Tetko IV, Apostolov R, Ye Y, Latini C, Ficarelli F, Palermo G, Gadioli D, Vitali E, Varriale G, Pisapia V, Scaturro M, Coletti S, Gregori D, Gruffat D, Leija E, Hessenauer S, Delbianco A, Allegretti M, Beccari AR (2023)
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.
Expert opinion on drug discovery, Issue 8, Vol. 18, 821-833
DOI: 10.1080/17460441.2023.2221025, PubMed: 37424369

Escher BI, Altenburger R, Blüher M, Colbourne JK, Ebinghaus R, Fantke P, Hein M, Köck W, Kümmerer K, Leipold S, Li X, Scheringer M, Scholz S, Schloter M, Schweizer PJ, Tal T, Tetko I, Traidl-Hoffmann C, Wick LY, Fenner K (2023)
Modernizing persistence-bioaccumulation-toxicity (PBT) assessment with high throughput animal-free methods.
Archives of toxicology, Issue 5, Vol. 97, 1267-1283
DOI: 10.1007/s00204-023-03485-5, PubMed: 36952002

Tetko IV, Klambauer G, Clevert DA, Shah I, Benfenati E (2022)
Artificial Intelligence Meets Toxicology.
Chemical research in toxicology, Issue 8, Vol. 35, 1289-1290
DOI: 10.1021/acs.chemrestox.2c00196, PubMed: 35965447

Karlov DS, Sosnin S, Tetko IV, Fedorov MV (2019)
Chemical space exploration guided by deep neural networks.
RSC advances, Issue 9, Vol. 9, 5151-5157
DOI: 10.1039/c8ra10182e, PubMed: 35514634

Metelytsia LO, Hodyna DM, Semenyuta IV, Kovalishyn VV, Rogalsky SP, Derevianko KY, Brovarets VS, Tetko IV (2022)
Theoretical and Experimental Studies of Phosphonium Ionic Liquids as Potential Antibacterials of MDR Acinetobacter baumannii.
Antibiotics (Basel, Switzerland), Issue 4, Vol. 11
DOI: 10.3390/antibiotics11040491, PubMed: 35453241

Rusanov AI, Dmitrieva OA, Mamardashvili NZ, Tetko IV (2022)
More Is Not Always Better: Local Models Provide Accurate Predictions of Spectral Properties of Porphyrins.
International journal of molecular sciences, Issue 3, Vol. 23
DOI: 10.3390/ijms23031201, PubMed: 35163123

Ksenofontov AA, Lukanov MM, Bocharov PS, Berezin MB, Tetko IV (2022)
Deep neural network model for highly accurate prediction of BODIPYs absorption.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Issue Pt 2, Vol. 267, 120577
DOI: 10.1016/j.saa.2021.120577, PubMed: 34776377

Ghosh D, Koch U, Hadian K, Sattler M, Tetko IV (2022)
Highly Accurate Filters to Flag Frequent Hitters in AlphaScreen Assays by Suggesting their Mechanism.
Molecular informatics, Issue 3, Vol. 41, e2100151
DOI: 10.1002/minf.202100151, PubMed: 34676998

Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, Bhattacharya S, Bastos JV, Boyd S, Brown JB, Capuzzi SJ, Chushak Y, Ciallella H, Clark AM, Consonni V, Daga PR, Ekins S, Farag S, Fedorov M, Fourches D, Gadaleta D, Gao F, Gearhart JM, Goh G, Goodman JM, Grisoni F, Grulke CM, Hartung T, Hirn M, Karpov P, Korotcov A, Lavado GJ, Lawless M, Li X, Luechtefeld T, Lunghini F, Mangiatordi GF, Marcou G, Marsh D, Martin T, Mauri A, Muratov EN, Myatt GJ, Nguyen DT, Nicolotti O, Note R, Pande P, Parks AK, Peryea T, Polash AH, Rallo R, Roncaglioni A, Rowlands C, Ruiz P, Russo DP, Sayed A, Sayre R, Sheils T, Siegel C, Silva AC, Simeonov A, Sosnin S, Southall N, Strickland J, Tang Y, Teppen B, Tetko IV, Thomas D, Tkachenko V, Todeschini R, Toma C, Tripodi I, Trisciuzzi D, Tropsha A, Varnek A, Vukovic K, Wang Z, Wang L, Waters KM, Wedlake AJ, Wijeyesakere SJ, Wilson D, Xiao Z, Yang H, Zahoranszky-Kohalmi G, Zakharov AV, Zhang FF, Zhang Z, Zhao T, Zhu H, Zorn KM, Casey W, Kleinstreuer NC (2021)
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite.
Environmental health perspectives, Issue 10, Vol. 129, 109001
DOI: 10.1289/EHP10369, PubMed: 34647794

Gasser A, Chen YW, Audebrand A, Daglayan A, Charavin M, Escoubet B, Karpov P, Tetko I, Chan MWY, Cardinale D, Désaubry L, Nebigil CG (2019)
Prokineticin Receptor-1 Signaling Inhibits Dose- and Time-Dependent Anthracycline-Induced Cardiovascular Toxicity Via Myocardial and Vascular Protection.
JACC. CardioOncology, Issue 1, Vol. 1, 84-102
DOI: 10.1016/j.jaccao.2019.06.003, PubMed: 34396166

Mansouri K, Karmaus A, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, Bhattacharya S, Bastos JV, Boyd S, Brown JB, Capuzzi SJ, Chushak Y, Ciallella H, Clark AM, Consonni V, Daga PR, Ekins S, Farag S, Fedorov M, Fourches D, Gadaleta D, Gao F, Gearhart JM, Goh G, Goodman JM, Grisoni F, Grulke CM, Hartung T, Hirn M, Karpov P, Korotcov A, Lavado GJ, Lawless M, Li X, Luechtefeld T, Lunghini F, Mangiatordi GF, Marcou G, Marsh D, Martin T, Mauri A, Muratov EN, Myatt GJ, Nguyen DT, Nicolotti O, Note R, Pande P, Parks AK, Peryea T, Polash A, Rallo R, Roncaglioni A, Rowlands C, Ruiz P, Russo D, Sayed A, Sayre R, Sheils T, Siegel C, Silva AC, Simeonov A, Sosnin S, Southall N, Strickland J, Tang Y, Teppen B, Tetko IV, Thomas D, Tkachenko V, Todeschini R, Toma C, Tripodi I, Trisciuzzi D, Tropsha A, Varnek A, Vukovic K, Wang Z, Wang L, Waters KM, Wedlake AJ, Wijeyesakere SJ, Wilson D, Xiao Z, Yang H, Zahoranszky-Kohalmi G, Zakharov AV, Zhang FF, Zhang Z, Zhao T, Zhu H, Zorn KM, Casey W, Kleinstreuer NC (2021)
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite.
Environmental health perspectives, Issue 7, Vol. 129, 79001
DOI: 10.1289/EHP9883, PubMed: 34242083

Lian X, Xia Z, Li X, Karpov P, Jin H, Tetko IV, Xia J, Wu S (2021)
Anti-MRSA drug discovery by ligand-based virtual screening and biological evaluation.
Bioorganic chemistry, Vol. 114, 105042
DOI: 10.1016/j.bioorg.2021.105042, PubMed: 34120024

Mansouri K, Karmaus AL, Fitzpatrick J, Patlewicz G, Pradeep P, Alberga D, Alepee N, Allen TEH, Allen D, Alves VM, Andrade CH, Auernhammer TR, Ballabio D, Bell S, Benfenati E, Bhattacharya S, Bastos JV, Boyd S, Brown JB, Capuzzi SJ, Chushak Y, Ciallella H, Clark AM, Consonni V, Daga PR, Ekins S, Farag S, Fedorov M, Fourches D, Gadaleta D, Gao F, Gearhart JM, Goh G, Goodman JM, Grisoni F, Grulke CM, Hartung T, Hirn M, Karpov P, Korotcov A, Lavado GJ, Lawless M, Li X, Luechtefeld T, Lunghini F, Mangiatordi GF, Marcou G, Marsh D, Martin T, Mauri A, Muratov EN, Myatt GJ, Nguyen DT, Nicolotti O, Note R, Pande P, Parks AK, Peryea T, Polash AH, Rallo R, Roncaglioni A, Rowlands C, Ruiz P, Russo DP, Sayed A, Sayre R, Sheils T, Siegel C, Silva AC, Simeonov A, Sosnin S, Southall N, Strickland J, Tang Y, Teppen B, Tetko IV, Thomas D, Tkachenko V, Todeschini R, Toma C, Tripodi I, Trisciuzzi D, Tropsha A, Varnek A, Vukovic K, Wang Z, Wang L, Waters KM, Wedlake AJ, Wijeyesakere SJ, Wilson D, Xiao Z, Yang H, Zahoranszky-Kohalmi G, Zakharov AV, Zhang FF, Zhang Z, Zhao T, Zhu H, Zorn KM, Casey W, Kleinstreuer NC (2021)
CATMoS: Collaborative Acute Toxicity Modeling Suite.
Environmental health perspectives, Issue 4, Vol. 129, 47013
DOI: 10.1289/EHP8495, PubMed: 33929906

Kleinstreuer NC, Tetko IV, Tong W (2021)
Introduction to Special Issue: Computational Toxicology.
Chemical research in toxicology, Issue 2, Vol. 34, 171-175
DOI: 10.1021/acs.chemrestox.1c00032, PubMed: 33583184

Wu L, Huang R, Tetko IV, Xia Z, Xu J, Tong W (2021)
Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets.
Chemical research in toxicology, Issue 2, Vol. 34, 541-549
DOI: 10.1021/acs.chemrestox.0c00373, PubMed: 33513003

Karpov P, Godin G, Tetko IV (2020)
Transformer-CNN: Swiss knife for QSAR modeling and interpretation.
Journal of cheminformatics, Issue 1, Vol. 12, 17
DOI: 10.1186/s13321-020-00423-w, PubMed: 33431004

van Deursen R, Ertl P, Tetko IV, Godin G (2020)
GEN: highly efficient SMILES explorer using autodidactic generative examination networks.
Journal of cheminformatics, Issue 1, Vol. 12, 22
DOI: 10.1186/s13321-020-00425-8, PubMed: 33430998

Semenyuta IV, Trush MM, Kovalishyn VV, Rogalsky SP, Hodyna DM, Karpov P, Xia Z, Tetko IV, Metelytsia LO (2021)
Structure-Activity Relationship Modeling and Experimental Validation of the Imidazolium and Pyridinium Based Ionic Liquids as Potential Antibacterials of MDR Acinetobacter Baumannii and Staphylococcus Aureus.
International journal of molecular sciences, Issue 2, Vol. 22
DOI: 10.3390/ijms22020563, PubMed: 33429999

Tetko IV, Engkvist O (2020)
From Big Data to Artificial Intelligence: chemoinformatics meets new challenges.
Journal of cheminformatics, Issue 1, Vol. 12, 74
DOI: 10.1186/s13321-020-00475-y, PubMed: 33339533

Tetko IV, Karpov P, Van Deursen R, Godin G (2020)
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis.
Nature communications, Issue 1, Vol. 11, 5575
DOI: 10.1038/s41467-020-19266-y, PubMed: 33149154

Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A (2020)
Correction: QSAR without borders.
Chemical Society reviews, Issue 11, Vol. 49, 3716
DOI: 10.1039/d0cs90041a, PubMed: 32441715

Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtarolo S, Fourches D, Cohen Y, Aspuru-Guzik A, Winkler DA, Agrafiotis D, Cherkasov A, Tropsha A (2020)
QSAR without borders.
Chemical Society reviews, Issue 11, Vol. 49, 3525-3564
DOI: 10.1039/d0cs00098a, PubMed: 32356548

Ratkova EL, Dawidowski M, Napolitano V, Dubin G, Fino R, Ostertag MS, Sattler M, Popowicz G, Tetko IV (2020)
Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
Chemical communications (Cambridge, England), Issue 31, Vol. 56, 4360-4363
DOI: 10.1039/c9cc07714f, PubMed: 32195483

Kleinstreuer NC, Tong W, Tetko IV (2020)
Computational Toxicology.
Chemical research in toxicology, Issue 3, Vol. 33, 687-688
DOI: 10.1021/acs.chemrestox.0c00070, PubMed: 32172570

Trush MM, Kovalishyn V, Hodyna D, Golovchenko OV, Chumachenko S, Tetko IV, Brovarets VS, Metelytsia L (2020)
In silico and in vitro studies of a number PILs as new antibacterials against MDR clinical isolate Acinetobacter baumannii.
Chemical biology & drug design, Issue 6, Vol. 95, 624-630
DOI: 10.1111/cbdd.13678, PubMed: 32168424

Tetko IV, Tropsha A (2020)
Joint Virtual Special Issue on Computational Toxicology.
Journal of chemical information and modeling, Issue 3, Vol. 60, 1069-1071
DOI: 10.1021/acs.jcim.0c00140, PubMed: 32101004

Mansouri K, Kleinstreuer N, Abdelaziz AM, Alberga D, Alves VM, Andersson PL, Andrade CH, Bai F, Balabin I, Ballabio D, Benfenati E, Bhhatarai B, Boyer S, Chen J, Consonni V, Farag S, Fourches D, García-Sosa AT, Gramatica P, Grisoni F, Grulke CM, Hong H, Horvath D, Hu X, Huang R, Jeliazkova N, Li J, Li X, Liu H, Manganelli S, Mangiatordi GF, Maran U, Marcou G, Martin T, Muratov E, Nguyen DT, Nicolotti O, Nikolov NG, Norinder U, Papa E, Petitjean M, Piir G, Pogodin P, Poroikov V, Qiao X, Richard AM, Roncaglioni A, Ruiz P, Rupakheti C, Sakkiah S, Sangion A, Schramm KW, Selvaraj C, Shah I, Sild S, Sun L, Taboureau O, Tang Y, Tetko IV, Todeschini R, Tong W, Trisciuzzi D, Tropsha A, Van Den Driessche G, Varnek A, Wang Z, Wedebye EB, Williams AJ, Xie H, Zakharov AV, Zheng Z, Judson RS (2020)
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity.
Environmental health perspectives, Issue 2, Vol. 128, 27002
DOI: 10.1289/EHP5580, PubMed: 32074470

Dawidowski M, Kalel VC, Napolitano V, Fino R, Schorpp K, Emmanouilidis L, Lenhart D, Ostertag M, Kaiser M, Kolonko M, Tippler B, Schliebs W, Dubin G, Mäser P, Tetko IV, Hadian K, Plettenburg O, Erdmann R, Sattler M, Popowicz GM (2020)
Structure-Activity Relationship in Pyrazolo[4,3-c]pyridines, First Inhibitors of PEX14-PEX5 Protein-Protein Interaction with Trypanocidal Activity.
Journal of medicinal chemistry, Issue 2, Vol. 63, 847-879
DOI: 10.1021/acs.jmedchem.9b01876, PubMed: 31860309

Abramenko N, Kustov L, Metelytsia L, Kovalishyn V, Tetko I, Peijnenburg W (2020)
A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids.
Journal of hazardous materials, Vol. 384, 121429
DOI: 10.1016/j.jhazmat.2019.121429, PubMed: 31732345

Xia Z, Karpov P, Popowicz G, Tetko IV (2020)
Focused Library Generator: case of Mdmx inhibitors.
Journal of computer-aided molecular design, Issue 7, Vol. 34, 769-782
DOI: 10.1007/s10822-019-00242-8, PubMed: 31677002

Sosnin S, Karlov D, Tetko IV, Fedorov MV (2019)
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space.
Journal of chemical information and modeling, Issue 3, Vol. 59, 1062-1072
DOI: 10.1021/acs.jcim.8b00685, PubMed: 30589269

Sosnin S, Vashurina M, Withnall M, Karpov P, Fedorov M, Tetko IV (2019)
A Survey of Multi-task Learning Methods in Chemoinformatics.
Molecular informatics, Issue 4, Vol. 38, e1800108
DOI: 10.1002/minf.201800108, PubMed: 30499195

Gimadiev T, Madzhidov T, Tetko I, Nugmanov R, Casciuc I, Klimchuk O, Bodrov A, Polishchuk P, Antipin I, Varnek A (2019)
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis.
Molecular informatics, Issue 4, Vol. 38, e1800104
DOI: 10.1002/minf.201800104, PubMed: 30468317

Ghosh D, Koch U, Hadian K, Sattler M, Tetko IV (2018)
Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays.
Journal of chemical information and modeling, Issue 5, Vol. 58, 933-942
DOI: 10.1021/acs.jcim.7b00574, PubMed: 29667823

Kovalishyn V, Grouleff J, Semenyuta I, Sinenko VO, Slivchuk SR, Hodyna D, Brovarets V, Blagodatny V, Poda G, Tetko IV, Metelytsia L (2018)
Rational design of isonicotinic acid hydrazide derivatives with antitubercular activity: Machine learning, molecular docking, synthesis and biological testing.
Chemical biology & drug design, Issue 1, Vol. 92, 1272-1278
DOI: 10.1111/cbdd.13188, PubMed: 29536635

Kovalishyn V, Abramenko N, Kopernyk I, Charochkina L, Metelytsia L, Tetko IV, Peijnenburg W, Kustov L (2018)
Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform.
Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association, Vol. 112, 507-517
DOI: 10.1016/j.fct.2017.08.008, PubMed: 28802948

Withnall M, Chen H, Tetko IV (2018)
Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data Perspective.
ChemMedChem, Issue 6, Vol. 13, 599-606
DOI: 10.1002/cmdc.201700303, PubMed: 28650584

Tetko IV, Maran U, Tropsha A (2017)
Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development.
Molecular informatics, Issue 3, Vol. 36
DOI: 10.1002/minf.201600082, PubMed: 27778468

Tetko IV, Engkvist O, Chen H (2016)
Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?
Future medicinal chemistry, Issue 15, Vol. 8, 1801-1806
DOI: 10.4155/fmc-2016-0163, PubMed: 27627830

Vorberg S, Tetko IV (2014)
Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM).
Molecular informatics, Issue 1, Vol. 33, 73-85
DOI: 10.1002/minf.201300030, PubMed: 27485201

Bhhatarai B, Teetz W, Liu T, Öberg T, Jeliazkova N, Kochev N, Pukalov O, Tetko IV, Kovarich S, Papa E, Gramatica P (2011)
CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals.
Molecular informatics, Issue 2-3, Vol. 30, 189-204
DOI: 10.1002/minf.201000133, PubMed: 27466773

Tetko IV, Engkvist O, Koch U, Reymond JL, Chen H (2016)
BIGCHEM: Challenges and Opportunities for Big Data Analysis in Chemistry.
Molecular informatics, Issue 11-12, Vol. 35, 615-621
DOI: 10.1002/minf.201600073, PubMed: 27464907

Rupp M, Körner R, Tetko IV (2010)
Estimation of Acid Dissociation Constants Using Graph Kernels.
Molecular informatics, Issue 10, Vol. 29, 731-40
DOI: 10.1002/minf.201000072, PubMed: 27464016

Baskin II, Winkler D, Tetko IV (2016)
A renaissance of neural networks in drug discovery.
Expert opinion on drug discovery, Issue 8, Vol. 11, 785-95
DOI: 10.1080/17460441.2016.1201262, PubMed: 27295548

Novotarskyi S, Abdelaziz A, Sushko Y, Körner R, Vogt J, Tetko IV (2016)
ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model.
Chemical research in toxicology, Issue 5, Vol. 29, 768-75
DOI: 10.1021/acs.chemrestox.5b00481, PubMed: 27120770

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 (2016)
Identification of Small-Molecule Frequent Hitters of Glutathione S-Transferase-Glutathione Interaction.
Journal of biomolecular screening, Issue 6, Vol. 21, 596-607
DOI: 10.1177/1087057116639992, PubMed: 27044684

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 (2016)
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project.
Environmental health perspectives, Issue 7, Vol. 124, 1023-33
DOI: 10.1289/ehp.1510267, PubMed: 26908244

Tetko IV, M Lowe D, Williams AJ (2016)
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS.
Journal of cheminformatics, Vol. 8, 2
DOI: 10.1186/s13321-016-0113-y, PubMed: 26807157

Tetko IV, Varbanov HP, Galanski MS, Talmaciu M, Platts JA, Ravera M, Gabano E (2016)
Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches.
Journal of inorganic biochemistry, Vol. 156, 1-13
DOI: 10.1016/j.jinorgbio.2015.12.006, PubMed: 26717258

Salmina ES, Haider N, Tetko IV (2015)
Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds.
Molecules (Basel, Switzerland), Issue 1, Vol. 21, E1
DOI: 10.3390/molecules21010001, PubMed: 26703557

Rybacka A, Rudén C, Tetko IV, Andersson PL (2015)
Identifying potential endocrine disruptors among industrial chemicals and their metabolites--development and evaluation of in silico tools.
Chemosphere, Vol. 139, 372-8
DOI: 10.1016/j.chemosphere.2015.07.036, PubMed: 26210185

Abdelaziz A, Sushko Y, Novotarskyi S, Körner R, Brandmaier S, Tetko IV (2015)
Using Online Tool (iPrior) for Modeling ToxCast™ Assays Towards Prioritization of Animal Toxicity Testing.
Combinatorial chemistry & high throughput screening, Issue 4, Vol. 18, 420-38
DOI: 10.2174/1386207318666150305155255, PubMed: 25747436

Sushko Y, Novotarskyi S, Körner R, Vogt J, Abdelaziz A, Tetko IV (2014)
Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.
Journal of cheminformatics, Issue 1, Vol. 6, 48
DOI: 10.1186/s13321-014-0048-0, PubMed: 25544551

Tetko IV, Sushko Y, Novotarskyi S, Patiny L, Kondratov I, Petrenko AE, Charochkina L, Asiri AM (2014)
How accurately can we predict the melting points of drug-like compounds?
Journal of chemical information and modeling, Issue 12, Vol. 54, 3320-9
DOI: 10.1021/ci5005288, PubMed: 25489863

Cassotti M, Ballabio D, Consonni V, Mauri A, Tetko IV, Todeschini R (2014)
Prediction of acute aquatic toxicity toward Daphnia magna by using the GA-kNN method.
Alternatives to laboratory animals : ATLA, Issue 1, Vol. 42, 31-41
DOI: 10.1177/026119291404200106, PubMed: 24773486

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 (2014)
The QSPR-THESAURUS: the online platform of the CADASTER project.
Alternatives to laboratory animals : ATLA, Issue 1, Vol. 42, 13-24
DOI: 10.1177/026119291404200104, PubMed: 24773484

Tetko IV, Schramm KW, Knepper T, Peijnenburg WJ, Hendriks AJ, Navas JM, Nicholls IA, Oberg T, Todeschini R, Schlosser E, Brandmaier S (2014)
Experimental and theoretical studies in the EU FP7 Marie Curie Initial Training Network Project, Environmental ChemOinformatics (ECO).
Alternatives to laboratory animals : ATLA, Issue 1, Vol. 42, 7-11
DOI: 10.1177/026119291404200103, PubMed: 24773483

Kireeva NV, Ovchinnikova SI, Tetko IV, Asiri AM, Balakin KV, Tsivadze AY (2014)
Nonlinear dimensionality reduction for visualizing toxicity data: distance-based versus topology-based approaches.
ChemMedChem, Issue 5, Vol. 9, 1047-59
DOI: 10.1002/cmdc.201400027, PubMed: 24729490

Brandmaier S, Tetko IV (2013)
Robustness in experimental design: A study on the reliability of selection approaches.
Computational and structural biotechnology journal, Vol. 7, e201305002
DOI: 10.5936/csbj.201305002, PubMed: 24688738

Schorpp K, Rothenaigner I, Salmina E, Reinshagen J, Low T, Brenke JK, Gopalakrishnan J, Tetko IV, Gul S, Hadian K (2014)
Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens.
Journal of biomolecular screening, Issue 5, Vol. 19, 715-26
DOI: 10.1177/1087057113516861, PubMed: 24371213

Tetko IV, Novotarskyi S, Sushko I, Ivanov V, Petrenko AE, Dieden R, Lebon F, Mathieu B (2013)
Development of dimethyl sulfoxide solubility models using 163,000 molecules: using a domain applicability metric to select more reliable predictions.
Journal of chemical information and modeling, Issue 8, Vol. 53, 1990-2000
DOI: 10.1021/ci400213d, PubMed: 23855787

Peijnenburg WJ, Tetko IV (2013)
Exemplification of the implementation of alternatives to experimental testing in chemical risk assessment - case studies from the CADASTER Project. Preface.
Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 13-7
DOI: 10.1177/026119291304100104, PubMed: 23729050

Tetko IV, Sopasakis P, Kunwar P, Brandmaier S, Novoratskyi S, Charochkina L, Prokopenko V, Peijnenburg WJ (2013)
Prioritisation of polybrominated diphenyl ethers (PBDEs) by using the QSPR-THESAURUS web tool.
Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 127-35
DOI: 10.1177/026119291304100112, PubMed: 23614549

Cassani S, Kovarich S, Papa E, Roy PP, Rahmberg M, Nilsson S, Sahlin U, Jeliazkova N, Kochev N, Pukalov O, Tetko I, Brandmaier S, Durjava MK, Kolar B, Peijnenburg W, Gramatica P (2013)
Evaluation of CADASTER QSAR models for the aquatic toxicity of (benzo)triazoles and prioritisation by consensus prediction.
Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 49-64
DOI: 10.1177/026119291304100107, PubMed: 23614544

Brandmaier S, Novotarskyi S, Sushko I, Tetko IV (2013)
From descriptors to predicted properties: experimental design by using applicability domain estimation.
Alternatives to laboratory animals : ATLA, Issue 1, Vol. 41, 33-47
DOI: 10.1177/026119291304100106, PubMed: 23614543

Oprisiu I, Novotarskyi S, Tetko IV (2013)
Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM).
Journal of cheminformatics, Issue 1, Vol. 5, 4
DOI: 10.1186/1758-2946-5-4, PubMed: 23321019

Martel S, Gillerat F, Carosati E, Maiarelli D, Tetko IV, Mannhold R, Carrupt PA (2013)
Large, chemically diverse dataset of logP measurements for benchmarking studies.
European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences, Issue 1-2, Vol. 48, 21-9
DOI: 10.1016/j.ejps.2012.10.019, PubMed: 23131797

Sushko I, Salmina E, Potemkin VA, Poda G, Tetko IV (2012)
ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.
Journal of chemical information and modeling, Issue 8, Vol. 52, 2310-6
DOI: 10.1021/ci300245q, PubMed: 22876798

Brandmaier S, Sahlin U, Tetko IV, Öberg T (2012)
PLS-optimal: a stepwise D-optimal design based on latent variables.
Journal of chemical information and modeling, Issue 4, Vol. 52, 975-83
DOI: 10.1021/ci3000198, PubMed: 22462577

Tetko IV (2012)
The perspectives of computational chemistry modeling.
Journal of computer-aided molecular design, Issue 1, Vol. 26, 135-6
DOI: 10.1007/s10822-011-9513-2, PubMed: 22160554

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 (2011)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
Journal of computer-aided molecular design, Issue 6, Vol. 25, 533-54
DOI: 10.1007/s10822-011-9440-2, PubMed: 21660515

Novotarskyi S, Sushko I, Körner R, Pandey AK, Tetko IV (2011)
A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition.
Journal of chemical information and modeling, Issue 6, Vol. 51, 1271-80
DOI: 10.1021/ci200091h, PubMed: 21598906

Rupp M, Körner R, Tetko IV (2011)
Predicting the pKa of small molecule.
Combinatorial chemistry & high throughput screening, Issue 5, Vol. 14, 307-27
DOI: 10.2174/138620711795508403, PubMed: 21470178

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 (2010)
Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.
Journal of chemical information and modeling, Issue 12, Vol. 50, 2094-111
DOI: 10.1021/ci100253r, PubMed: 21033656

Villa AE, Tetko IV (2010)
Cross-frequency coupling in mesiotemporal EEG recordings of epileptic patients.
Journal of physiology, Paris, Issue 3-4, Vol. 104, 197-202
DOI: 10.1016/j.jphysparis.2009.11.024, PubMed: 19944158

Tetko IV, Poda GI, Ostermann C, Mannhold R (2009)
Large-scale evaluation of log P predictors: local corrections may compensate insufficient accuracy and need of experimentally testing every other compound.
Chemistry & biodiversity, Issue 11, Vol. 6, 1837-44
DOI: 10.1002/cbdv.200900075, PubMed: 19937825

Varnek A, Gaudin C, Marcou G, Baskin I, Pandey AK, Tetko IV (2009)
Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.
Journal of chemical information and modeling, Issue 1, Vol. 49, 133-44
DOI: 10.1021/ci8002914, PubMed: 19125628

Tetko IV (2008)
Associative neural network.
Methods in molecular biology (Clifton, N.J.), Vol. 458, 185-202
DOI: 10.1007/978-1-60327-101-1_10, PubMed: 19065811

Elstner M, Andreoli C, Ahting U, Tetko I, Klopstock T, Meitinger T, Prokisch H (2008)
MitoP2: an integrative tool for the analysis of the mitochondrial proteome.
Molecular biotechnology, Issue 3, Vol. 40, 306-15
DOI: 10.1007/s12033-008-9100-5, PubMed: 18780189

Tetko IV, Sushko I, Pandey AK, Zhu H, Tropsha A, Papa E, Oberg T, Todeschini R, Fourches D, Varnek A (2008)
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection.
Journal of chemical information and modeling, Issue 9, Vol. 48, 1733-46
DOI: 10.1021/ci800151m, PubMed: 18729318

Surmeli D, Ratmann O, Mewes HW, Tetko IV (2008)
FunCat functional inference with belief propagation and feature integration.
Computational biology and chemistry, Issue 5, Vol. 32, 375-7
DOI: 10.1016/j.compbiolchem.2008.06.004, PubMed: 18684672

Mannhold R, Poda GI, Ostermann C, Tetko IV (2009)
Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds.
Journal of pharmaceutical sciences, Issue 3, Vol. 98, 861-93
DOI: 10.1002/jps.21494, PubMed: 18683876

Zhu H, Tropsha A, Fourches D, Varnek A, Papa E, Gramatica P, Oberg T, Dao P, Cherkasov A, Tetko IV (2008)
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.
Journal of chemical information and modeling, Issue 4, Vol. 48, 766-84
DOI: 10.1021/ci700443v, PubMed: 18311912

Tetko IV, Jaroszewicz I, Platts JA, Kuduk-Jaworska J (2008)
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods.
Journal of inorganic biochemistry, Issue 7, Vol. 102, 1424-37
DOI: 10.1016/j.jinorgbio.2007.12.029, PubMed: 18289687

Tetko IV, Rodchenkov IV, Walter MC, Rattei T, Mewes HW (2008)
Beyond the 'best' match: machine learning annotation of protein sequences by integration of different sources of information.
Bioinformatics (Oxford, England), Issue 5, Vol. 24, 621-8
DOI: 10.1093/bioinformatics/btm633, PubMed: 18174184

Cuomo CA, Güldener U, Xu JR, Trail F, Turgeon BG, Di Pietro A, Walton JD, Ma LJ, Baker SE, Rep M, Adam G, Antoniw J, Baldwin T, Calvo S, Chang YL, Decaprio D, Gale LR, Gnerre S, Goswami RS, Hammond-Kosack K, Harris LJ, Hilburn K, Kennell JC, Kroken S, Magnuson JK, Mannhaupt G, Mauceli E, Mewes HW, Mitterbauer R, Muehlbauer G, Münsterkötter M, Nelson D, O'donnell K, Ouellet T, Qi W, Quesneville H, Roncero MI, Seong KY, Tetko IV, Urban M, Waalwijk C, Ward TJ, Yao J, Birren BW, Kistler HC (2007)
The Fusarium graminearum genome reveals a link between localized polymorphism and pathogen specialization.
Science (New York, N.Y.), Issue 5843, Vol. 317, 1400-2
DOI: 10.1126/science.1143708, PubMed: 17823352

Kovalishyn VV, Kholodovych V, Tetko IV, Welsh WJ (2007)
Volume learning algorithm significantly improved PLS model for predicting the estrogenic activity of xenoestrogens.
Journal of molecular graphics & modelling, Issue 2, Vol. 26, 591-4
DOI: 10.1016/j.jmgm.2007.03.005, PubMed: 17433745

Varnek A, Kireeva N, Tetko IV, Baskin II, Solov'ev VP (2007)
Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points?
Journal of chemical information and modeling, Issue 3, Vol. 47, 1111-22
DOI: 10.1021/ci600493x, PubMed: 17381081

Farré-Castany MA, Schwaller B, Gregory P, Barski J, Mariethoz C, Eriksson JL, Tetko IV, Wolfer D, Celio MR, Schmutz I, Albrecht U, Villa AE (2007)
Differences in locomotor behavior revealed in mice deficient for the calcium-binding proteins parvalbumin, calbindin D-28k or both.
Behavioural brain research, Issue 2, Vol. 178, 250-61
DOI: 10.1016/j.bbr.2007.01.002, PubMed: 17275105

Emmersen J, Rudd S, Mewes HW, Tetko IV (2007)
Separation of sequences from host-pathogen interface using triplet nucleotide frequencies.
Fungal genetics and biology : FG & B, Issue 4, Vol. 44, 231-41
DOI: 10.1016/j.fgb.2006.11.010, PubMed: 17218127

Tetko IV, Bruneau P, Mewes HW, Rohrer DC, Poda GI (2006)
Can we estimate the accuracy of ADME-Tox predictions?
Drug discovery today, Issue 15-16, Vol. 11, 700-7
DOI: 10.1016/j.drudis.2006.06.013, PubMed: 16846797

Tetko IV, Haberer G, Rudd S, Meyers B, Mewes HW, Mayer KF (2006)
Spatiotemporal expression control correlates with intragenic scaffold matrix attachment regions (S/MARs) in Arabidopsis thaliana.
PLoS computational biology, Issue 3, Vol. 2, e21
DOI: 10.1371/journal.pcbi.0020021, PubMed: 16604187

Tetko IV, Solov'ev VP, Antonov AV, Yao X, Doucet JP, Fan B, Hoonakker F, Fourches D, Jost P, Lachiche N, Varnek A (2006)
Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores.
Journal of chemical information and modeling, Issue 2, Vol. 46, 808-19
DOI: 10.1021/ci0504216, PubMed: 16563012

Balakin KV, Savchuk NP, Tetko IV (2006)
In silico approaches to prediction of aqueous and DMSO solubility of drug-like compounds: trends, problems and solutions.
Current medicinal chemistry, Issue 2, Vol. 13, 223-41
DOI: 10.2174/092986706775197917, PubMed: 16472214

Antonov AV, Tetko IV, Mewes HW (2006)
A systematic approach to infer biological relevance and biases of gene network structures.
Nucleic acids research, Issue 1, Vol. 34, e6
DOI: 10.1093/nar/gnj002, PubMed: 16407322

Ruepp A, Doudieu ON, van den Oever J, Brauner B, Dunger-Kaltenbach I, Fobo G, Frishman G, Montrone C, Skornia C, Wanka S, Rattei T, Pagel P, Riley L, Frishman D, Surmeli D, Tetko IV, Oesterheld M, Stümpflen V, Mewes HW (2006)
The Mouse Functional Genome Database (MfunGD): functional annotation of proteins in the light of their cellular context.
Nucleic acids research, Issue Database issue, Vol. 34, D568-71
DOI: 10.1093/nar/gkj074, PubMed: 16381934

Tetko IV, Abagyan R, Oprea TI (2005)
Surrogate data--a secure way to share corporate data.
Journal of computer-aided molecular design, Issue 9-10, Vol. 19, 749-64
DOI: 10.1007/s10822-005-9013-3, PubMed: 16267691

Tetko IV (2005)
Computing chemistry on the web.
Drug discovery today, Issue 22, Vol. 10, 1497-500
DOI: 10.1016/S1359-6446(05)03584-1, PubMed: 16257371

Tetko IV, Gasteiger J, Todeschini R, Mauri A, Livingstone D, Ertl P, Palyulin VA, Radchenko EV, Zefirov NS, Makarenko AS, Tanchuk VY, Prokopenko VV (2005)
Virtual computational chemistry laboratory--design and description.
Journal of computer-aided molecular design, Issue 6, Vol. 19, 453-63
DOI: 10.1007/s10822-005-8694-y, PubMed: 16231203

Antonov AV, Tetko IV, Kosykh D, Surmeli D, Mewes HW (2005)
Exploiting scale-free information from expression data for cancer classification.
Computational biology and chemistry, Issue 4, Vol. 29, 288-93
DOI: 10.1016/j.compbiolchem.2005.06.004, PubMed: 16039906

Rudd S, Tetko IV (2005)
Eclair--a web service for unravelling species origin of sequences sampled from mixed host interfaces.
Nucleic acids research, Issue Web Server issue, Vol. 33, W724-7
DOI: 10.1093/nar/gki434, PubMed: 15980572

Tetko IV, Facius A, Ruepp A, Mewes HW (2005)
Super paramagnetic clustering of protein sequences.
BMC bioinformatics, Vol. 6, 82
DOI: 10.1186/1471-2105-6-82, PubMed: 15804359

Tetko IV, Brauner B, Dunger-Kaltenbach I, Frishman G, Montrone C, Fobo G, Ruepp A, Antonov AV, Surmeli D, Mewes HW (2005)
MIPS bacterial genomes functional annotation benchmark dataset.
Bioinformatics (Oxford, England), Issue 10, Vol. 21, 2520-1
DOI: 10.1093/bioinformatics/bti380, PubMed: 15769832

Wang Y, Tetko IV, Hall MA, Frank E, Facius A, Mayer KF, Mewes HW (2005)
Gene selection from microarray data for cancer classification--a machine learning approach.
Computational biology and chemistry, Issue 1, Vol. 29, 37-46
DOI: 10.1016/j.compbiolchem.2004.11.001, PubMed: 15680584

Friedel CC, Jahn KH, Sommer S, Rudd S, Mewes HW, Tetko IV (2005)
Support vector machines for separation of mixed plant-pathogen EST collections based on codon usage.
Bioinformatics (Oxford, England), Issue 8, Vol. 21, 1383-8
DOI: 10.1093/bioinformatics/bti200, PubMed: 15585526

Tetko IV, Bruneau P (2004)
Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database.
Journal of pharmaceutical sciences, Issue 12, Vol. 93, 3103-10
DOI: 10.1002/jps.20217, PubMed: 15514985

Tetko IV, Poda GI (2004)
Application of ALOGPS 2.1 to predict log D distribution coefficient for Pfizer proprietary compounds.
Journal of medicinal chemistry, Issue 23, Vol. 47, 5601-4
DOI: 10.1021/jm049509l, PubMed: 15509156

Ruepp A, Zollner A, Maier D, Albermann K, Hani J, Mokrejs M, Tetko I, Güldener U, Mannhaupt G, Münsterkötter M, Mewes HW (2004)
The FunCat, a functional annotation scheme for systematic classification of proteins from whole genomes.
Nucleic acids research, Issue 18, Vol. 32, 5539-45
DOI: 10.1093/nar/gkh894, PubMed: 15486203

Antonov AV, Tetko IV, Prokopenko VV, Kosykh D, Mewes HW (2004)
A web portal for classification of expression data using maximal margin linear programming.
Bioinformatics (Oxford, England), Issue 17, Vol. 20, 3284-5
DOI: 10.1093/bioinformatics/bth376, PubMed: 15217811

Antonov AV, Tetko IV, Mader MT, Budczies J, Mewes HW (2004)
Optimization models for cancer classification: extracting gene interaction information from microarray expression data.
Bioinformatics (Oxford, England), Issue 5, Vol. 20, 644-52
DOI: 10.1093/bioinformatics/btg462, PubMed: 15033871

Tetko IV (2003)
The WWW as a tool to obtain molecular parameters.
Mini reviews in medicinal chemistry, Issue 8, Vol. 3, 809-20
DOI: 10.2174/1389557033487638, PubMed: 14529500

Aksenova TI, Chibirova OK, Dryga OA, Tetko IV, Benabid AL, Villa AE (2003)
An unsupervised automatic method for sorting neuronal spike waveforms in awake and freely moving animals.
Methods (San Diego, Calif.), Issue 2, Vol. 30, 178-87
DOI: 10.1016/s1046-2023(03)00079-3, PubMed: 12725785

Villa AE, Tetko IV (1997)
Efficient Partition of Learning Data Sets for Neural Network Training.
Neural networks : the official journal of the International Neural Network Society, Issue 8, Vol. 10, 1361-1374
DOI: 10.1016/s0893-6080(97)00005-1, PubMed: 12662480

Tetko IV, Tanchuk VY (2002)
Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program.
Journal of chemical information and computer sciences, Issue 5, Vol. 42, 1136-45
DOI: 10.1021/ci025515j, PubMed: 12377001

Tetko IV (2002)
Neural network studies. 4. Introduction to associative neural networks.
Journal of chemical information and computer sciences, Issue 3, Vol. 42, 717-28
DOI: 10.1021/ci010379o, PubMed: 12086534