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Peter Ertl
Researcher at Novartis
Publications - 155
Citations - 9776
Peter Ertl is an academic researcher from Novartis. The author has contributed to research in topics: 1,3-Dipolar cycloaddition & Cheminformatics. The author has an hindex of 35, co-authored 138 publications receiving 8109 citations. Previous affiliations of Peter Ertl include Max Planck Society & Comenius University in Bratislava.
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Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of Drug transport properties
TL;DR: The method, termed topological PSA (TPSA), provides results which are practically identical with the 3D PSA, while the computation speed is 2-3 orders of magnitude faster and may be used for fast bioavailability screening of virtual libraries having millions of molecules.
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Virtual computational chemistry laboratory - design and description
Igor V. Tetko,Johann Gasteiger,Roberto Todeschini,Andrea Mauri,David J. Livingstone,Peter Ertl,Vladimir A. Palyulin,Eugene V. Radchenko,Nikolai S. Zefirov,Alexander S. Makarenko,Vsevolod Yu. Tanchuk,Volodymyr V. Prokopenko +11 more
TL;DR: The main features and statistics of the developed system, Virtual Computational Chemistry Laboratory, allowing the computational chemist to perform a comprehensive series of molecular indices/properties calculations and data analysis are reviewed.
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Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Peter Ertl,Ansgar Schuffenhauer +1 more
TL;DR: This method uses historical synthetic knowledge obtained by analyzing information from millions of already synthesized chemicals and considers also molecule complexity, which is sufficiently fast and provides results consistent with estimation of ease of synthesis by experienced medicinal chemists.
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Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
Marcus A. Koch,Ansgar Schuffenhauer,Michael Scheck,Stefan Wetzel,Marco Casaulta,Alex Odermatt,Peter Ertl,Herbert Waldmann +7 more
TL;DR: A structural classification of natural products (SCONP) is reported as organizing principle for charting the known chemical space explored by nature and provides a viable analysis- and hypothesis-generating tool for the design of natural product-derived compound collections.
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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.