Integrate mechanistic evidence from new approach methodologies (NAMs) into a read-across assessment to characterise trends in shared mode of action

Autor: Alejandro Aguayo-Orozco, Liliana Capinha, Nazanin Golbamaki, Enrico Mombelli, Matthias Wehr, Bart van der Burg, Daria Goldmann, Nanette G Vrijenhoek, Thomas Exner, Richard Maclennan, Katharina Brotzmann, Ulf Norinder, Oliver Hatley, Alice Limonciel, Thomas Braunbeck, Sylvia Escher, Barbara Zdrazil, Frédéric Y. Bois, Paul Jennings, Emilio Benfenati, Domenico Gadaleta, Jose Castel, Ciarán Fisher, Sankalp Jain, Anthony Long, Rabea Graepel, Laia Tolosa, Andrew White, Bob van de Water, Barbara M.A. van Vugt-Lussenburg, Paul Walker, Annette Bitsch, Olivier Taboureau, Iain Gardner

Publikováno v: Toxicology in Vitro, 79:105269, 1-16. Elsevier Limited
Escher, S E, Aguayo-Orozco, A, Benfenati, E, Bitsch, A, Braunbeck, T, Brotzmann, K, Bois, F, van der Burg, B, Castel, J, Exner, T, Gadaleta, D, Gardner, I, Goldmann, D, Hatley, O, Golbamaki, N, Graepel, R, Jennings, P, Limonciel, A, Long, A, Maclennan, R, Mombelli, E, Norinder, U, Jain, S, Capinha, L S, Taboureau, O T, Tolosa, L, Vrijenhoek, N G, van Vugt-Lussenburg, B M A, Walker, P, van de Water, B, Wehr, M, White, A, Zdrazil, B & Fisher, C 2022, ' Integrate mechanistic evidence from new approach methodologies (NAMs) into a read-across assessment to characterise trends in shared mode of action ', Toxicology in Vitro, vol. 79, 105269, pp. 1-16 . https://doi.org/10.1016/j.tiv.2021.105269
Escher, S E, Aguayo-Orozco, A, Benfenati, E, Bitsch, A, Braunbeck, T, Brotzmann, K, Bois, F, van der Burg, B, Castel, J, Exner, T, Gadaleta, D, Gardner, I, Goldmann, D, Hatley, O, Golbamaki, N, Graepel, R, Jennings, P, Limonciel, A, Long, A, Maclennan, R, Mombelli, E, Norinder, U, Jain, S, Capinha, L S, Taboureau, O T, Tolosa, L, Vrijenhoek, N G, van Vugt-Lussenburg, B M A, Walker, P, van de Water, B, Wehr, M, White, A, Zdrazil, B & Fisher, C 2022, ' Integrate mechanistic evidence from new approach methodologies (NAMs) into a read-across assessment to characterise trends in shared mode of action ', Toxicology in Vitro, vol. 79, 105269 . https://doi.org/10.1016/j.tiv.2021.105269
Toxicology in Vitro
Toxicology In Vitro, 79

Read-across approaches often remain inconclusive as they do not provide sufficient evidence on a common mode of action across the category members. This read-across case study on thirteen, structurally similar, branched aliphatic carboxylic acids inv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f590a32abedab5573e9153a784e9f86c
https://pubmed.ncbi.nlm.nih.gov/34757180

MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes

Autor: Gisbert Schneider, Arndt R. Finkelmann, Daria Goldmann, Andreas H. Göller

Publikováno v: ChemMedChem. 13:2281-2289

The metabolism of xenobiotics by humans and other organisms is a complex process involving numerous enzymes that catalyze phase I (functionalization) and phase II (conjugation) reactions. Herein we introduce MetScore, a machine learning model that ca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6031e1e8e7f14bd1e07135731e2d6a3
https://doi.org/10.1002/cmdc.201800309

Novel scaffolds for modulation of TRPV1 identified with pharmacophore modeling and virtual screening

Autor: Daria, Goldmann, Peter, Pakfeifer, Steffen, Hering, Gerhard F, Ecker

Publikováno v: Future medicinal chemistry

Aim The transient receptor potential vanilloid type 1 (TRPV1) is responsible for pain perception in the peripheral nervous system (PNS). TRPV1 is thus considered a versatile target for development of non-opioid analgesics. Results Pharmacophore-based

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::ba41a1e877ad0880de90bda202b75fea
https://pubmed.ncbi.nlm.nih.gov/25826358

Exploiting open data: a new era in pharmacoinformatics

Autor: Barbara Zdrazil, Lars Richter, Floriane Montanari, Daria Goldmann, Gerhard F. Ecker

Publikováno v: Future medicinal chemistry. 6(5)

Within the last decade open data concepts has been gaining increasing interest in the area of drug discovery. With the launch of ChEMBL and PubChem, an enormous amount of bioactivity data was made easily accessible to the public domain. In addition,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e9e446b0de89589129b91f9c0c5803c
https://pubmed.ncbi.nlm.nih.gov/24649954