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Igor V. Tetko
Igor V. Tetko
BIGCHEM GmbH & Helmholtz Munich
Bestätigte E-Mail-Adresse bei helmholtz-munich.de - Startseite
Titel
Zitiert von
Zitiert von
Jahr
Virtual computational chemistry laboratory–design and description
IV Tetko, J Gasteiger, R Todeschini, A Mauri, D Livingstone, P Ertl, ...
Journal of computer-aided molecular design 19, 453-463, 2005
18292005
The FunCat, a functional annotation scheme for systematic classification of proteins from whole genomes
A Ruepp, A Zollner, D Maier, K Albermann, J Hani, M Mokrejs, I Tetko, ...
Nucleic acids research 32 (18), 5539-5545, 2004
13672004
The Fusarium graminearum Genome Reveals a Link Between Localized Polymorphism and Pathogen Specialization
CA Cuomo, U Güldener, JR Xu, F Trail, BG Turgeon, A Di Pietro, ...
Science 317 (5843), 1400-1402, 2007
10632007
Neural network studies. 1. Comparison of overfitting and overtraining
IV Tetko, DJ Livingstone, AI Luik
Journal of chemical information and computer sciences 35 (5), 826-833, 1995
10231995
QSAR without borders
EN Muratov, J Bajorath, RP Sheridan, IV Tetko, D Filimonov, V Poroikov, ...
Chemical Society Reviews 49 (11), 3525-3564, 2020
7582020
Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds
R Mannhold, GI Poda, C Ostermann, IV Tetko
Journal of pharmaceutical sciences 98 (3), 861-893, 2009
7382009
Application of associative neural networks for prediction of lipophilicity in ALOGPS 2.1 program
IV Tetko, VY Tanchuk
Journal of chemical information and computer sciences 42 (5), 1136-1145, 2002
7202002
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ...
Journal of computer-aided molecular design 25, 533-554, 2011
6772011
Gene selection from microarray data for cancer classification—a machine learning approach
Y Wang, IV Tetko, MA Hall, E Frank, A Facius, KFX Mayer, HW Mewes
Computational biology and chemistry 29 (1), 37-46, 2005
5452005
Prediction of n-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices
IV Tetko, VY Tanchuk, AEP Villa
Journal of chemical information and computer sciences 41 (5), 1407-1421, 2001
4942001
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable …
IV Tetko, I Sushko, AK Pandey, H Zhu, A Tropsha, E Papa, T Oberg, ...
Journal of chemical information and modeling 48 (9), 1733-1746, 2008
4662008
Estimation of aqueous solubility of chemical compounds using E-state indices
IV Tetko, VY Tanchuk, TN Kasheva, AEP Villa
Journal of chemical information and computer sciences 41 (6), 1488-1493, 2001
4592001
State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis
IV Tetko, P Karpov, R Van Deursen, G Godin
Nature communications 11 (1), 5575, 2020
3512020
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis
H Zhu, A Tropsha, D Fourches, A Varnek, E Papa, P Gramatica, T Oberg, ...
Journal of chemical information and modeling 48 (4), 766-784, 2008
3452008
CERAPP: collaborative estrogen receptor activity prediction project
K Mansouri, A Abdelaziz, A Rybacka, A Roncaglioni, A Tropsha, A Varnek, ...
Environmental health perspectives 124 (7), 1023-1033, 2016
3432016
Can we estimate the accuracy of ADME–Tox predictions?
IV Tetko, P Bruneau, HW Mewes, DC Rohrer, GI Poda
Drug discovery today 11 (15-16), 700-707, 2006
3132006
Applicability domains for classification problems: benchmarking of distance to models for Ames mutagenicity set
I Sushko, S Novotarskyi, R Körner, AK Pandey, A Cherkasov, J Li, ...
Journal of chemical information and modeling 50 (12), 2094-2111, 2010
2772010
A renaissance of neural networks in drug discovery
II Baskin, D Winkler, IV Tetko
Expert opinion on drug discovery 11 (8), 785-795, 2016
2752016
ISIDA-Platform for virtual screening based on fragment and pharmacophoric descriptors
A Varnek, D Fourches, D Horvath, O Klimchuk, C Gaudin, P Vayer, ...
Current Computer-Aided Drug Design 4 (3), 191, 2008
2622008
ToxAlerts: a web server of structural alerts for toxic chemicals and compounds with potential adverse reactions
I Sushko, E Salmina, VA Potemkin, G Poda, IV Tetko
Journal of chemical information and modeling 52 (8), 2310-2316, 2012
2612012
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