Robert Körner
Ludwig Maximilian University of Munich
35 Papers
89 Citations
Robert Körner is an academic researcher from Ludwig Maximilian University of Munich. The author has contributed to research in topics: Applicability domain & Computer science. The author has an hindex of 12, co-authored 18 publications. Previous affiliations of Robert Körner include University of British Columbia.
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Papers
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Iurii Sushko,Sergii Novotarskyi,Robert Körner,Anil Kumar Pandey,Matthias Rupp,Wolfram Teetz,Stefan Brandmaier,Ahmed Abdelaziz,Volodymyr V. Prokopenko,Vsevolod Yu. Tanchuk,Roberto Todeschini,Alexandre Varnek,Gilles Marcou,Peter Ertl,Vladimir Potemkin,Maria Grishina,Johann Gasteiger,Christof H. Schwab,Igor I. Baskin,Vladimir A. Palyulin,Eugene V. Radchenko,William J. Welsh,Vladyslav Kholodovych,Dmitriy Chekmarev,Artem Cherkasov,João Aires-de-Sousa,Qingyou Zhang,Andreas Bender,Florian Nigsch,Luc Patiny,Antony J. Williams,Valery Tkachenko,Igor V. Tetko +32 more
TL;DR: The Online Chemical Modeling Environment is a web-based platform that aims to automate and simplify the typical steps required for QSAR modeling and to invite the original authors to contribute their results, make them publicly available, share them with other users and to become members of the growing research community.
Applicability domains for classification problems: Benchmarking of distance to models for Ames mutagenicity set.
Iurii Sushko,Sergii Novotarskyi,Robert Körner,Anil Kumar Pandey,Artem Cherkasov,Jiazhong Li,Paola Gramatica,Katja Hansen,Timon Schroeter,Klaus-Robert Müller,Lili Xi,Huanxiang Liu,Xiaojun Yao,Tomas Öberg,Farhad Hormozdiari,Phuong Dao,Cenk Sahinalp,Roberto Todeschini,Pavel G. Polishchuk,A. Artemenko,Victor E. Kuz’min,Todd M. Martin,Douglas M. Young,Denis Fourches,Eugene N. Muratov,Alexander Tropsha,Igor I. Baskin,Dragos Horvath,Gilles Marcou,Christophe Muller,A. Varnek,Volodymyr V. Prokopenko,Igor V. Tetko +32 more
TL;DR: This work demonstrates that the DMs based on an ensemble (consensus) model provide systematically better performance than other DMs and can be used to halve the cost of experimental measurements by providing a similar prediction accuracy.
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Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information
Iurii Sushko,Anil Kumar Pandey,Sergii Novotarskyi,Robert Körner,Matthias Rupp,Wolfram Teetz,Stefan Brandmaier,Ahmed Abdelaziz,Volodymyr V. Prokopenko,Vsevolod Yu. Tanchuk,Roberto Todeschini,Alexandre Varnek,Gilles Marcou,Peter Ertl,Vladimir Potemkin,Maria Grishina,Johann Gasteiger,Igor I. Baskin,Vladimir A. Palyulin,Eugene V. Radchenko,William J. Welsh,Vladyslav Kholodovych,Dmitriy Chekmarev,Artem Cherkasov,João Aires-de-Sousa,Qingyou Zhang,Andreas Bender,Florian Nigsch,Luc Patiny,Antony J. Williams,Valery Tkachenko,Igor V. Tetko +31 more
TL;DR: The OCHEM is an ultimate platform to perform the QSPR/QSAR studies online and share it with other users on the Web and it is available online at http://ochem.eu.
Automatic determination of reaction mappings and reaction center information. 1. The imaginary transition state energy approach.
TL;DR: An approach which suggests the simplest possible reaction center at the heavy atom level, with high accuracy, is introduced, motivated by a simple theoretical model based on a crude approximation of the reaction energetics, and takes the complete reacting system into account.
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Automatic determination of reaction mappings and reaction center information. 2. Validation on a biochemical reaction database.
TL;DR: The accuracy of this ITSE approach for automatically determining the reaction center information and the atom-atom mapping numbers is tested by comparing the predictions of the method against more than 1500 manually annotated reactions from BioPath, a comprehensive database of biochemical reactions.
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