Peter Ertl
Peter Ertl
Leading Scientist at Novartis
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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
P Ertl, B Rohde, P Selzer
Journal of medicinal chemistry 43 (20), 3714-3717, 2000
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 (6), 453-463, 2005
Charting biologically relevant chemical space: a structural classification of natural products (SCONP)
MA Koch, A Schuffenhauer, M Scheck, S Wetzel, M Casaulta, A Odermatt, ...
Proceedings of the National Academy of Sciences 102 (48), 17272-17277, 2005
Estimation of Synthetic Accessibility Score of Drug-like Molecules based on Molecular Complexity and Fragment Contributions
P Ertl, A Schuffenhauer
Journal of cheminformatics 1, 8, 2009
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 (6), 533-554, 2011
The scaffold tree− visualization of the scaffold universe by hierarchical scaffold classification
A Schuffenhauer, P Ertl, S Roggo, S Wetzel, MA Koch, H Waldmann
Journal of chemical information and modeling 47 (1), 47-58, 2007
Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug …
P Ertl
Journal of chemical information and computer sciences 43 (2), 374-380, 2003
Natural product-likeness score and its application for prioritization of compound libraries
P Ertl, S Roggo, A Schuffenhauer
Journal of chemical information and modeling 48 (1), 68-74, 2008
Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds
P Ertl, S Jelfs, J Mühlbacher, A Schuffenhauer, P Selzer
Journal of medicinal chemistry 49 (15), 4568-4573, 2006
JSME: a free molecule editor in JavaScript
B Bienfait, P Ertl
Journal of cheminformatics 5 (1), 1-6, 2013
Computational approaches to determine drug solubility.
B Faller, P Ertl
Advanced drug delivery reviews 59 (7), 533-545, 2007
Bioisosteric replacement and scaffold hopping in lead generation and optimization
SR Langdon, P Ertl, N Brown
Molecular informatics 29 (5), 366-385, 2010
Bioactivity-guided mapping and navigation of chemical space
S Renner, WAL Van Otterlo, MD Seoane, S Möcklinghoff, B Hofmann, ...
Nature chemical biology 5 (8), 585-592, 2009
Cheminformatic analysis of natural products and their chemical space
S Wetzel, A Schuffenhauer, S Roggo, P Ertl, H Waldmann
CHIMIA International Journal for Chemistry 61 (6), 355-360, 2007
Molecular structure input on the web
P Ertl
Journal of cheminformatics 2 (1), 1-9, 2010
The graphical representation of ADME-related molecule properties for medicinal chemists
TJ Ritchie, P Ertl, R Lewis
Drug Discovery Today 16 (1-2), 65-72, 2011
Estimation of pKa for druglike compounds using semiempirical and information-based descriptors
S Jelfs, P Ertl, P Selzer
Journal of chemical information and modeling 47 (2), 450-459, 2007
Relationships between molecular complexity, biological activity, and structural diversity
A Schuffenhauer, N Brown, P Selzer, P Ertl, E Jacoby
Journal of chemical information and modeling 46 (2), 525-535, 2006
Concepts of sterically hindered resonance and buttressing effect: gas-phase acidities of methyl-substituted benzoic acids and basicities of their methyl esters
M Decouzon, P Ertl, O Exner, JF Gal, PC Maria
Journal of the American Chemical Society 115 (25), 12071-12078, 1993
Mining for bioactive scaffolds with scaffold networks: improved compound set enrichment from primary screening data
T Varin, A Schuffenhauer, P Ertl, S Renner
Journal of chemical information and modeling 51 (7), 1528-1538, 2011
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