eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Autor: Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, Tsjerk A. Wassenaar, Derk P. Kooi, Eko A. Rifai, Nico P. E. Vermeulen, Daan P. Geerke

Publikováno v: Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-13 (2017)

Abstract Background Computational methods to predict binding affinities of small ligands toward relevant biological (off-)targets are helpful in prioritizing the screening and synthesis of new drug candidates, thereby speeding up the drug discovery p

Externí odkaz: https://doaj.org/article/f324e6f6ad6243c5bcd1e352d07334c6

The EU chemicals strategy for sustainability: in support of the BfR position

Autor: H. M. Bolt, Helmut Greim, Christopher J. Borgert, Daniel R. Dietrich, Emanuela Testai, Pat Heslop-Harrison, Hans Marquardt, Alan R. Boobis, Olavi Pelkonen, Bas J. Blaauboer, Angela Mally, Gio Batta Gori, Sam Kacew, Corrado L. Galli, Jan G. Hengstler, José L. Domingo, Wolfgang Dekant, Kai Savolainen, Nico P. E. Vermeulen, Sir Colin Berry, Frank A. Barile, Aristides M. Tsatsakis

Publikováno v: Barile, F A, Berry, S C, Blaauboer, B, Boobis, A, Bolt, H M, Borgert, C, Dekant, W, Dietrich, D, Domingo, J L, Galli, C L, Gori, G B, Greim, H, Hengstler, J G, Heslop-Harrison, P, Kacew, S, Marquardt, H, Mally, A, Pelkonen, O, Savolainen, K, Testai, E, Tsatsakis, A & Vermeulen, N P 2021, ' The EU chemicals strategy for sustainability: in support of the BfR position ', Archives of Toxicology, vol. 95, no. 9, pp. 3133-3136 . https://doi.org/10.1007/s00204-021-03125-w
Archives of Toxicology, 95(9), 3133-3136. Springer Verlag
Archives of Toxicology

The EU chemicals strategy for sustainability (CSS) asserts that both human health and the environment are presently threatened and that further regulation is necessary. In a recent Guest Editorial, members of the German competent authority for risk a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68ad0be09ff46e7e756735a6b53133a5
https://doi.org/10.1007/s00204-021-03125-w

Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation.

Autor: Luigi Capoferri, Marlies C A Verkade-Vreeker, Danny Buitenhuis, Jan N M Commandeur, Manuel Pastor, Nico P E Vermeulen, Daan P Geerke

Publikováno v: PLoS ONE, Vol 10, Iss 11, p e0142232 (2015)

Prediction of human Cytochrome P450 (CYP) binding affinities of small ligands, i.e., substrates and inhibitors, represents an important task for predicting drug-drug interactions. A quantitative assessment of the ligand binding affinity towards diffe

Externí odkaz: https://doaj.org/article/3ed89fa3fa634a258200e17253a8f53b

Critique of the 'Comment' etitled 'Pyrethroid exposure: Not so harmless after all' by Demeneix et al. (2020) published in the lancet diabetes endocrinology

Autor: Gio Batta Gori, H. M. Bolt, Olavi Pelkonen, Alan R. Boobis, Helmut Greim, Wolfgang Dekant, Bas J. Blaauboer, José L. Domingo, Hans Marquardt, Jan G. Hengstler, Sam Kacew, Daniel R. Dietrich, Pat Heslop-Harrison, Sir Colin Berry, Kai Savolainen, Frank A. Barile, Nico P. E. Vermeulen, Aristides M. Tsatsakis, Christopher J. Borgert

Publikováno v: Toxicology Letters, 340, 1-3. Elsevier BV
Barile, F A, Berry, S C, Blaauboer, B, Boobis, A, Bolt, H, Borgert, C J, Dekant, W, Dietrich, D, Domingo, J L, Gori, G B, Greim, H, Hengstler, J, Kacew, S, Marquardt, H, Pelkonen, O, Savolainen, K, Heslop-Harrison, P, Tsatsakis, A & Vermeulen, N P 2021, ' Critique of the “Comment” etitled “Pyrethroid exposure: Not so harmless after all” by Demeneix et al. (2020) published in the lancet diabetes endocrinology ', Toxicology Letters, vol. 340, pp. 1-3 . https://doi.org/10.1016/j.toxlet.2020.12.020

The authors regret that the letter inaccurately refers to “the lancet diabetes endocrinology” and “The Lancet” while it should read: “The Lancet Diabetes & Endocrinology”. The correct title of the letter should read: “Critique of the �

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::787accd15f9dee6212785d8d4583d35f
https://research.vu.nl/en/publications/10ef17b1-78ab-432e-864d-a3e12098fa80

Human multidrug resistance protein 4 (MRP4) is a cellular efflux transporter for paracetamol glutathione and cysteine conjugates

Autor: Jeroen J. M. W. van den Heuvel, Galvin Vredenburg, Frans G. M. Russel, Ab Bilos, Nico P. E. Vermeulen, Jan B. Koenderink

Publikováno v: Koenderink, J B, van den Heuvel, J J M W, Bilos, A, Vredenburg, G, Vermeulen, N P E & Russel, F G M 2020, ' Human multidrug resistance protein 4 (MRP4) is a cellular efflux transporter for paracetamol glutathione and cysteine conjugates ', Archives of Toxicology, vol. 94, no. 9, pp. 3027-3032 . https://doi.org/10.1007/s00204-020-02793-4
Archives of Toxicology, 94, 9, pp. 3027-3032
Archives of Toxicology, 94(9), 3027-3032. Springer Verlag
Archives of Toxicology, 94, 3027-3032
Archives of Toxicology

Paracetamol (acetaminophen, APAP) overdose is a leading cause of acute drug-induced liver failure. APAP hepatotoxicity is mediated by the reactive metabolite N-acetyl-p-benzoquinone imine (NAPQI). NAPQI is inactivated by conjugation with glutathione

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76a43eb8d3c857f5efff355c65e2a5f3
https://research.vu.nl/en/publications/3a712037-5c16-4ed9-a07a-645cade77b67