Conformal prediction to define applicability domain – A case study on predicting ER and AR binding

Autor: Patrik L. Andersson, Aleksandra Rybacka, Ulf Norinder

Publikováno v: SAR and QSAR in Environmental Research. 27:303-316

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 important, the estimate of its predictive boundaries. This work presents a new method, conformal pre

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2ebe8fad19d3113e6c40d69aa32c649
https://doi.org/10.1080/1062936x.2016.1172665

CERAPP: Collaborative estrogen receptor activity prediction project

Autor: Christopher M. Grulke, Svetoslav Slavov, Daniela Trisciuzzi, Dragos Horvath, Andrew Worth, Ann M. Richard, Jie Shen, Marc C. Nicklaus, Qingda Zang, Denis Fourches, Roberto Todeschini, Alexey V. Zakharov, Alexandre Varnek, Sine Abildgaard Rosenberg, Giuseppina M. Incisivo, Alessandra Roncaglioni, Giuseppe Felice Mangiatordi, Richard D. Beger, Igor V. Tetko, Nikolai Georgiev Nikolov, Eva Bay Wedebye, Sherif Farag, Xin Hu, Emilio Benfenati, Eugene N. Muratov, Matteo Cassotti, Regina Politi, Ilya A. Balabin, Julien Burton, Aleksandra Rybacka, Orazio Nicolotti, Alexander Tropsha, Francesca Grisoni, Jayaram Kancherla, Huixiao Hong, Ruili Huang, Patrik L. Andersson, Richard S. Judson, Kamel Mansouri, Hui W. Ng, Ahmed Abdelaziz

Publikováno v: Environ. Health Perspect. 124, 1023-1033 (2016)
Mansouri, K, Abdelaziz, A, Rybacka, A, Roncaglioni, A, Tropsha, A, Varnek, A, Zakharov, A, Worth, A, Richard, A M, Grulke, C M, Trisciuzzi, D, Fourches, D, Horvath, D, Benfenati, E, Muratov, E, Wedebye, E B, Grisoni, F, Mangiatordi, G F, Incisivo, G M, Hong, H, Ng, H W, Tetko, I V, Balabin, I, Kancherla, J, Shen, J, Burton, J, Nicklaus, M, Cassotti, M, Nikolov, N G, Nicolotti, O, Andersson, P L, Zang, Q, Politi, R, Beger, R D, Todeschini, R, Huang, R, Farag, S, Abildgaard Rosenberg, S, Slavov, S, Hu, X & Judson, R S 2016, ' CERAPP: Collaborative estrogen receptor activity prediction project ', Environmental Health Perspectives, vol. 124, no. 7, pp. 1023-1033 . https://doi.org/10.1289/ehp.1510267
Environmental Health Perspectives
Environmental Health Perspectives, National Institute of Environmental Health Sciences, 2016, 124 (7), pp.1023-1033. ⟨10.1289/ehp.1510267⟩
Environmental health perspectives 124 (2016): 1023–1033. doi:10.1289/ehp.1510267
info:cnr-pdr/source/autori:Mansouri, Kamel; Abdelaziz, Ahmed; Rybacka, Aleksandra; Roncaglioni, Alessandra; Tropsha, Alexander; Varnek, Alexandre; Zakharov, Alexey; Worth, Andrew; Richard, Ann M.; Grulke, Christopher M.; Trisciuzzi, Daniela; Fourches, Denis; Horvath, Dragos; Benfenati, Emilio; Muratov, Eugene; Wedebye, Eva Bay; Grisoni, Francesca; Mangiatordi, Giuseppe F.; Incisivo, Giuseppina M.; Hong, Huixiao; Ng, Hui W.; Tetko, Igor V.; Balabin, Ilya; Kancherla, Jayaram; Shen, Jie; Burton, Julien; Nicklaus, Marc; Cassotti, Matteo; Nikolov, Nikolai G.; Nicolotti, Orazio; Andersson, Patrik L.; Zang, Qingda; Politi, Regina; Beger, Richard D.; Todeschini, Roberto; Huang, Ruili; Farag, Sherif; Rosenberg, Sine A.; Slavov, Svetoslav; Hu, Xin; Judson, Richard S./titolo:CERAPP: Collaborative Estrogen Receptor Activity Prediction Project/doi:10.1289%2Fehp.1510267/rivista:Environmental health perspectives/anno:2016/pagina_da:1023/pagina_a:1033/intervallo_pagine:1023–1033/volume:124

BACKGROUND: Humans are exposed to thousands of man-made chemicals in the environment. Some chemicals mimic natural endocrine hormones and, thus, have the potential to be endocrine disruptors. Most of these chemicals have never been tested for their a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19ca2fcc0857ff9262805a90c4007e7f
https://push-zb.helmholtz-muenchen.de/frontdoor.php?source_opus=47973

Identifying potential endocrine disruptors among industrial chemicals and their metabolites--development and evaluation of in silico tools

Autor: Christina Rudén, Aleksandra Rybacka, Igor V. Tetko, Patrik L. Andersson

Publikováno v: Chemosphere. 139

The aim of this study was to improve the identification of endocrine disrupting chemicals (EDCs) by developing and evaluating in silico tools that predict interactions at the estrogen (E) and androgen (A) receptors, and binding to transthyretin (T).

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fca8ee0feaf68854ebdb18332c736fb1
https://pubmed.ncbi.nlm.nih.gov/26210185

Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy

Autor: Maciej Haranczyk, Agnieszka Gajewicz, Aleksandra Rybacka, Tomasz Puzyn

Publikováno v: Structural Chemistry. 22(4):873-884

Experimentally determined data on the key physicochemical parameters for halogenated congeners of persistent organic pollutants (POPs) are available only for a limited number of compounds. In the absence of experimental data, a range of computational

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::baf6c52812681082d26145580308c594