Search Results - "Karcher, Walter"

Prediction of biodegradability from chemical structure: Modeling of ready biodegradation test data by Loonen, Hélène, Lindgren, Fredrik, Hansen, Bjørn, Karcher, Walter, Niemelä, Jay, Hiromatsu, Koichi, Takatsuki, Mineo, Peijnenburg, Willie, Rorije, Emiel, Struijś, Jaap

“…Biodegradation data were collected and evaluated for 894 substances with widely varying chemical structures. All data were determined according to the Japanese…”
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Model validation by permutation tests: Applications to variable selection by Lindgren, Fredrik, Hansen, Björn, Karcher, Walter, Sjöström, Michael, Eriksson, Lennart

“…Regression model validation by permutation tests was explored. Especially in cases where the model significance is doubtful, a permutation test adds crucial…”
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Simulating lipophilicity of organic molecules with a back-propagation neural network by Devillers, J, Domine, D, Guillon, C, Karcher, W

“…From a training set of 7200 chemicals, a back-propagation neural network (BNN) model was developed for calculating the 1-octanol/water partition coefficient…”
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A Computationally-Based Hazard Identification Algorithm That Incorporates Ligand Flexibility. 1. Identification of Potential Androgen Receptor Ligands by Mekenyan, Ovanes, Ivanov, Julian, Karabunarliev, Stoyan, Bradbury, Steven P, Ankley, Gerald T, Karcher, Walter

“…To advance techniques for screening large data sets of diverse structures for toxicologically active compounds, an algorithm was developed that is not…”
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Molecular Orbital Parameters as Predictors of Skin Sensitization Potential of Halo- and Pseudohalobenzenes Acting as S N Ar Electrophiles by Mekenyan, Ovanes, Roberts, David W., Karcher, Walter

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Molecular Orbital Parameters as Predictors of Skin Sensitization Potential of Halo- and Pseudohalobenzenes Acting as SNAr Electrophiles by Mekenyan, Ovanes, Roberts, David W, Karcher, Walter

“…The electrophilic reactivity of a training set of 20 halo- and pseudohalobenzenes, 10 of which are reported skin sensitizers and 10 of which are reported…”
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Classification of Environmentally Occurring Chemicals Using Structural Fragments and PLS Discriminant Analysis by Nouwen, Johan, Lindgren, Fredrik, Hansen, Björn, Karcher, Walter, Verhaar, Henk J. M, Hermens, Joop L. M

“…Chemicals were classified according to one of the four classes as described by Verhaar et al. (Chemosphere 1992, 25, 471−491) based on the structural…”
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The Use of Computer Based Structure−Activity Relationships in the Risk Assessment of Industrial Chemicals by Karcher, Walter, Karabunarliev, Stoyan

“…The concept of a two-step approach toward the assessment of toxicity endpoints for a chemical is proposed. The first step involves the selection of chemical…”
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Fast screening of large databases using clustering and PCA based on structure fragments by Nouwen, Johan, Lindgren, Fredrik, Hansen, Bjorn, Karcher, Walter, Verhaar, Henk J. M., Hermens, Joop L. M.

“…Jarvis‐Patrick clustering based on structural fragments with the Tanimoto coefficient as the similarity measure provides a fast tool for classification of…”
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