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In silico toxicology in drug discovery - concepts based on three-dimensional models.
Angelo Vedani,Martin Smieško +1 more
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The aim of this paper is to provide an insight into computational technologies that allow for the prediction of toxic effects triggered by pharmaceuticals, based on three-dimensional models of small molecules binding to such entities.Abstract:
Animal testing is still compulsory worldwide, for the approval of drugs and chemicals produced in large quantities Computer-assisted (in silico) technologies are considered to be efficient alternaread more
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Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010
Sarah Adler,David A. Basketter,Stuart Creton,Olavi Pelkonen,Jan van Benthem,Valérie Zuang,Klaus Ejner Andersen,Alexandre Angers-Loustau,Aynur O. Aptula,Anna Bal-Price,Emilio Benfenati,Ulrike Bernauer,J.G.M. Bessems,Frédéric Y. Bois,Alan R. Boobis,Esther Brandon,Susanne Bremer,Thomas H. Broschard,Silvia Casati,Sandra Coecke,Raffaella Corvi,Mark T. D. Cronin,George P. Daston,Wolfgang Dekant,Susan P. Felter,Elise Grignard,Ursula Gundert-Remy,Tuula Heinonen,Ian Kimber,Jos C. S. Kleinjans,Hannu Komulainen,Reinhard Kreiling,Joachim Kreysa,Sofia B. Leite,George Loizou,Gavin Maxwell,Paolo Mazzatorta,Sharon Munn,Stefan Pfuhler,Pascal Phrakonkham,Aldert H. Piersma,Albrecht Poth,Pilar Prieto,Guillermo Repetto,Vera Rogiers,Greet Schoeters,Michael Schwarz,Rositsa Serafimova,Hanna Tähti,Emanuela Testai,Joost H.M. van Delft,Henk Van Loveren,Mathieu Vinken,Andrew Worth,Jose-Manuel Zaldivar +54 more
TL;DR: In this paper, Adler et al. present a survey of the authors' work in the field of bioinformatics, including the following authors:Sarah AdlerDavid BasketterStuart CretonOlavi PelkonenJan van BenthemValerie Zuang • Klaus Ejner AndersenAlexandre Angers-LoustauAynur AptulaAnna Bal-PriceEmilio Benfenati • Ulrike BernauerJos BessemsFrederic Y. BoisAlan BoobisEsther BrandonSusanne Bremer • Thomas
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OPERA models for predicting physicochemical properties and environmental fate endpoints
Kamel Mansouri,Kamel Mansouri,Kamel Mansouri,Christopher M. Grulke,Richard S. Judson,Antony J. Williams +5 more
TL;DR: This study aims to develop robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes and uses data from the publicly available PHYSPROP database, a set of 13 common physicochemical and environmental fate properties.
Journal ArticleDOI
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Kamel Mansouri,Ahmed Abdelaziz,Aleksandra Rybacka,Alessandra Roncaglioni,Alexander Tropsha,Alexandre Varnek,Alexey V. Zakharov,Andrew Worth,Ann M. Richard,Christopher M. Grulke,Daniela Trisciuzzi,Denis Fourches,Dragos Horvath,Emilio Benfenati,Eugene N. Muratov,Eva Bay Wedebye,Francesca Grisoni,Giuseppe Felice Mangiatordi,Giuseppina M. Incisivo,Huixiao Hong,Hui W. Ng,Igor V. Tetko,Ilya A. Balabin,Jayaram Kancherla,Jie Shen,Julien Burton,Marc C. Nicklaus,Matteo Cassotti,Nikolai Georgiev Nikolov,Orazio Nicolotti,Patrik L. Andersson,Qingda Zang,Regina Politi,Richard D. Beger,Roberto Todeschini,Ruili Huang,Sherif Farag,Sine Abildgaard Rosenberg,Svetoslav Slavov,Xin Hu,Richard S. Judson +40 more
TL;DR: This project demonstrated the possibility to screen large libraries of chemicals using a consensus of different in silico approaches and the efficacy of using predictive computational models trained on high-throughput screening data to evaluate thousands of chemicals for ER-related activity and prioritize them for further testing.
Journal ArticleDOI
Guidance for the identification of endocrine disruptors in the context of Regulations (EU) No 528/2012 and (EC) No 1107/2009
Niklas Andersson,Maria Arena,Domenica Auteri,Stefania Barmaz,Elise Grignard,Aude Kienzler,Peter Lepper,Alfonso Lostia,Sharon Munn,Juan Manuel Parra Morte,Francesca Pellizzato,Jose Tarazona,Andrea Terron,Sander van der Linden +13 more
TL;DR: This Guidance describes how to perform hazard identification for endocrine‐disrupting properties by following the scientific criteria which are outlined in Commission Delegated Regulation (EU) 2017/2100 and Commission Regulation 2018/605 for biocidal products and plant protection products, respectively.
Journal ArticleDOI
Toward in silico structure-based ADMET prediction in drug discovery.
TL;DR: It is suggested that structure-based ADMET profiling will probably join the mainstream during the coming years following current trends in the field and results suggested that.
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