References
- J. Gasteiger and T. Engel, Chemoinformatics – A Textbook, Wiley-VCH, Weinheim, 2003.
- J. Gasteiger, Handbook of Chemoinformatics, 4 volumes, Wiley-VCH, Weinheim, 2003.
- J. Gasteiger, Chemoinformatics – A New Field with a Long Tradition, Anal. Bioanal. Chem. 384, (2006), pp. 57–64.
- W.L. Chen, Chemoinformatics – Past, Present, and Future, J. Chem. Inf. Model. 46, (2006), pp. 2230–2255.
- A.R. Leach and V. Gillet, An Introduction to Chemoinformatics, Kluwer Academic, Dordrecht, 2003.
- ICEP – Indiana Cheminformatics Education Portal; http://icep.wikispaces.com/.
- J. Gasteiger, C. Rudolph, and J. Sadowski, Automatic Generation of 3D-Atomic Coordinates for Organic Molecules, Tetrahedron Comp. Method. 3 (1992), pp. 537–547.
- The software CORINA, Molecular Networks, Erlangen, Germany; http://www.molecular-networks.com/products/corina.
- J. Zupan and J. Gasteiger, Neural Networks in Chemistry and Drug Design, 2nd Edition, Wiley-VCH, Weinheim, 1999.
- R. Todeschini and V. Consonni, Molecular Descriptors for Chemoinformatics, 2 volumes, Wiley-VCH, Weinheim, 2009.
- J. Gasteiger, Of molecules and humans, J. Med. Chem. 49 (2006), pp. 6429–6434.
- ADRIANA.Code, Molecular Networks, Erlangen, Germany; software available at http://www.molecular-networks.com/products/adrianacode; a free version MOSES.Descriptors Community Edition for a subset of descriptors can be accessed at http://www.molecular-networks.com/services/mosesdescriptors.
- Weka software suite for data mining; available at http://www.cs.waikato.ac.nz/ml/weka/.
- The R project for Statistical Computing; available at http://www.r-project.org/.
- S. Bauerschmidt and J. Gasteiger, Overcoming the limitations of a connection table description: A universal representation of chemical species, J. Chem. Inf. Comput. Sci. 37 (1997), pp. 705–714.
- MOSES extensive Chemoinformatics Platform, Molecular Networks GmbH; available at http://www.molecular-networks.com/moses.
- L. Ye, R. Brown, E. Busta, B. Mugabe, K. Arvidson, and C. Yang, Implementing computational methods in an institutional knowledge-base at FDA’s Center for Food Safety and Applied Nutrition: A mode-of-action-based approach to building QSAR models, 50th National Meeting (2011), Society of Toxicology, Washington DC.
- M. Leist, B.A. Lidbury, C. Yang, P.J. Hayden, J.M. Kelm, S. Ringeissen, A. Detroyer, J.R. Meunier, J.F. Rathman, G.R. Jackson, Jr., G. Stolper, and N. Hasiwa, Novel technologies and an overall strategy to allow hazard assessment and risk prediction of chemicals, cosmetics, and drugs with animal-free method, Altex 29, 4/12 (2012), 373–388.
- C. Yang, K. Arvidson, A. Detroyer, J. Gasteiger, J. Marusczyk, J. Rathman, A. Richard, S. Ringeissen, C. Schwab, A. Tarkhov, and A. Worth, Chemotypes: A new structure representation standard for incorporating atom/bond properties into structural alerts for toxicity effects and mechanism, 52nd National Meeting (2013), Society of Toxicology, San Antonio, TX.
- A. Tarkhov, J. Marusczyk, C. Yang, L. Terfloth, B. Bienfait, O. Sacher, T. Kleinoeder, T. Magdziarz, C.H. Schwab, K. Arvidson, A. Richard, A. Worth, J.F. Rathman, and J. Gasteiger, manuscript in preparation.
- BioPath.Database, Molecular Networks; software available from http://www.molecular-networks.com/databases/biopath; the databases can be freely explored: http://www.molecular-networks.com/biopath3/.
- M. Reitz, A. von Homeyer, and J. Gasteiger, Query generation to search for inhibitors of enzymatic reactions, J. Chem. Inf. Model. 46 (2006), pp. 2324–2332.
- O. Sacher, N. Reitz, and J. Gasteiger, Investigations of enzyme-catalyzed reactions based on physicochenical descriptors applied to hydrolases, J. Chem. Inf. Model. 49 (2009), pp. 1525–1534.
- G. Kastenmüller, J. Gasteiger, and H.W. Mewes, An environmental perspective on large-scale genome clustering based on metabolic capabilities, Bioinformatics 24 (2009), pp. i56–i62.
- G. Kastenmüller, M.E. Schenk, J. Gasteiger, and H.W. Mewes, Uncovering metabolic pathways relevant to phenotypic traits of microbial genomes, Genome Biology 10 (2009), pp. R28.
- S. Anzali, M.R. Berthold, E. Fioravanzo, D. Neagu, A.R. Péry, A.P. Worth, C. Yang, MTD Cronin, and A.N. Richard, Development of computational models for the risk assessment of cosmetic ingredients, IFSCC Magazine 15 (2012), pp. 249–255.