Scientific publications
Found 53 results

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Journal Article
Bienfait B, Ertl P. "JSME: a free molecule editor in JavaScript." Journal of Cheminformatics. 2013;5(1):24. Abstract
Gasteiger J, Teckentrup A, Terfloth L, Spycher S. "Neural networks as data mining tools in drug design." J. Phys. Org. Chem.. 2003;16(4):232-245. Abstract


Cherkasov A, Muratov EN, Fourches D, et al. "QSAR Modeling: Where Have You Been? Where Are You Going To?" Journal of Medicinal Chemistry. 2014;57(12):4977-5010. Abstract
Zaliani A, Boda K, Seidel T, et al. "Second-generation de novo design: a view from a medicinal chemist perspective." J. Comput. Aided Mol. Des.. 2009;23(8):593-602. Abstract


Kaiser D, Terfloth L, Kopp S, et al. "Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein." J. Med. Chem.. 2007;50(7):1698-1702. Abstract


Valerio LG, Yang C, Arvidson KB, Kruhlak NL. "A structural feature-based computational approach for toxicology predictions." Expert Opinion on Drug Metabolism & Toxicology. 2010;6(4):505-518.
Boda K, Seidel T, Gasteiger J. "Structure and reaction based evaluation of synthetic accessibility." Journal of Computer-Aided Molecular Design. 2007;21(6):311-325.


Richard AM, Judson RS, Houck KA, et al. "ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology." Chemical Research in Toxicology. 2016;29(8):1225-1251.
Richard AM, Yang C, Judson RS. "Toxicity Data Informatics: Supporting a New Paradigm for Toxicity Prediction." Toxicology Mechanisms and Methods. 2008;18(2-3):103-118.
Hardy B, Apic G, Carthew P, et al. "Toxicology ontology perspectives." ALTEX. 2012;29(2):139-156. Abstract