Search Results - "Norinder, U."

Predicting skin sensitizers with confidence — Using conformal prediction to determine applicability domain of GARD by Forreryd, Andy, Norinder, Ulf, Lindberg, Tim, Lindstedt, Malin

“…GARD — Genomic Allergen Rapid Detection is a cell based alternative to animal testing for identification of skin sensitizers. The assay is based on a biomarker…”
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Computational approaches to the prediction of the blood–brain distribution by Norinder, Ulf, Haeberlein, Markus

“…This review attempts to summarise present knowledge related to the theoretical modelling of drug transport across the blood–brain barrier. Several…”
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Ligand based and structural based modeling for the understanding, classification and prediction ofmitochondrial toxicity by Gómez-Tamayo, J.C., Troger, F., Pastor, M., Norinder, U., Zdrazil, B., Ecker, G.

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A large comparison of integrated SAR/QSAR models of the Ames test for mutagenicity by Benfenati, E., Golbamaki, A., Raitano, G., Roncaglioni, A., Manganelli, S., Lemke, F., Norinder, U., Lo Piparo, Elena, Honma, M., Manganaro, A., Gini, G.

“…Results from the Ames test are the first outcome considered to assess the possible mutagenicity of substances. Many QSAR models and structural alerts are…”
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Conformal prediction to define applicability domain - A case study on predicting ER and AR binding by Norinder, U., Rybacka, A., Andersson, P.L.

“…A fundamental element when deriving a robust and predictive in silico model is not only the statistical quality of the model in question but, equally…”
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Development and validation of computational models for predicting oxidative stress responses using comprehensive series of drug-like compounds by Pastor, M., Westen, G.J.P., Gómez-Tamayo, J.C., Lenselink, B.E., Lam, C.-C., Water, B., Norinder, U., Manganelli, S., Gadaleta, D., Roncaglioni, A.

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Conformal prediction of HDAC inhibitors by Norinder, U., Naveja, J.J., López-López, E., Mucs, D., Medina-Franco, J.L.

“…The growing interest in epigenetic probes and drug discovery, as revealed by several epigenetic drugs in clinical use or in the lineup of the drug development…”
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In silico modelling of ADMET-a minireview of work from 2000 to 2004 by Norinder, U.

“…This article represents a minireview of work published so far in the 21st century in the in silico ADMET field of research related to investigations in the…”
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Experimental and computational screening models for prediction of aqueous drug solubility by BERGSTRÖM, Christel A. S, NORINDER, Ulf, LUTHMAN, Kristina, ARTURSSON, Per

“…To devise experimental and computational models to predict aqueous drug solubility. A simple and reliable modification of the shake flask method to a…”
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Experimental and Computational Screening Models for the Prediction of Intestinal Drug Absorption by Stenberg, Patric, Norinder, Ulf, Luthman, Kristina, Artursson, Per

“…The aim of this study was to devise experimental protocols and computational models for the prediction of intestinal drug permeability. Both the required…”
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Structure-interaction relationships between the bile acid GCA and pharmaceuticals using multivariate data analysis and capillary electrophoresis by Stålberg, Olle, Kruusmägi, Martin, Svensson, Mats A, Norinder, U, Pettersson, Curt

“…Capillary electrophoresis (CE) has been used in an interaction study of 66 pharmaceutical compounds with the bile acid glycocholate (GCA). The developed method…”
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Modelling the impact of several in vitro systems in a read-across approach - applicability of the Dempster-Shafer Theory by Norinder, U

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LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity–Application to the Tox21 and Mutagenicity Data Sets by Zhang, Jin, Mucs, Daniel, Norinder, Ulf, Svensson, Fredrik

“…Machine learning algorithms have attained widespread use in assessing the potential toxicities of pharmaceuticals and industrial chemicals because of their…”
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Binary classification of imbalanced datasets using conformal prediction by Norinder, Ulf, Boyer, Scott

“…[Display omitted] •Conformal Prediction finds a majority of active compounds in highly imbalanced data.•Separate distributions are used for the two classes…”
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Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction by Norinder, Ulf, Svensson, Fredrik

“…Multitask prediction of bioactivities is often faced with challenges relating to the sparsity of data and imbalance between different labels. We propose class…”
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Choosing Feature Selection and Learning Algorithms in QSAR by Eklund, Martin, Norinder, Ulf, Boyer, Scott, Carlsson, Lars

“…Feature selection is an important part of contemporary QSAR analysis. In a recently published paper, we investigated the performance of different feature…”
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Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination by Norinder, Ulf, Carlsson, Lars, Boyer, Scott, Eklund, Martin

“…Conformal prediction is introduced as an alternative approach to domain applicability estimation. The advantages of using conformal prediction are as follows:…”
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Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery by Gentile, Francesco, Agrawal, Vibudh, Hsing, Michael, Ton, Anh-Tien, Ban, Fuqiang, Norinder, Ulf, Gleave, Martin E, Cherkasov, Artem

“…Drug discovery is a rigorous process that requires billion dollars of investments and decades of research to bring a molecule “from bench to a bedside”. While…”
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Predicting with confidence: Toxicological in silico model building and prediction using conformal prediction by Norinder, U, Svensson, F

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Application of conformal prediction for in silico definition of molecular initiating events linked to endocrine disruption by Sapounidou, M., Norinder, U., Andersson, P.L.

“…The adverse outcome pathway (AOP) paradigm has brought mechanism of action in the spotlight of regulatory toxicology, linking biochemical interactions on…”
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