Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Thierry Hanser"'
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-13 (2024)
Abstract Multiple metrics are used when assessing and validating the performance of quantitative structure–activity relationship (QSAR) models. In the case of binary classification, balanced accuracy is a metric to assess the global performance of
Externí odkaz:
https://doaj.org/article/d0673062d6b34d8ba9dfa37669f04284
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-16 (2023)
Abstract Introduction and methodology Pairs of similar compounds that only differ by a small structural modification but exhibit a large difference in their binding affinity for a given target are known as activity cliffs (ACs). It has been hypothesi
Externí odkaz:
https://doaj.org/article/76f3ade697194633a3b30a6242ae3645
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-13 (2019)
Abstract In this paper, we explore the impact of combining different in silico prediction approaches and data sources on the predictive performance of the resulting system. We use inhibition of the hERG ion channel target as the endpoint for this stu
Externí odkaz:
https://doaj.org/article/4898d22f8b0b40dab92106c115aeb952
Autor:
Thierry Hanser
Publikováno v:
Current Opinion in Structural Biology. 79:102545
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e6576700cb4bda4d04482fb98ad55d1c
https://doi.org/10.1016/j.sbi.2023.102545
https://doi.org/10.1016/j.sbi.2023.102545
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-13 (2019)
Journal of Cheminformatics
Journal of Cheminformatics
In this paper, we explore the impact of combining different in silico prediction approaches and data sources on the predictive performance of the resulting system. We use inhibition of the hERG ion channel target as the endpoint for this study as it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5133950b1a593067e9b70cb1ff111b86
http://link.springer.com/article/10.1186/s13321-019-0334-y
http://link.springer.com/article/10.1186/s13321-019-0334-y
Adverse drug reactions (ADRs) are undesired effects of medicines that can harm patients and are a significant source of attrition in drug development. ADRs are anticipated by routinely screening drugs against secondary pharmacology protein panels. Ho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9d29097ccabb5cf8eedabdededc2e8b
https://doi.org/10.1101/2020.06.12.135939
https://doi.org/10.1101/2020.06.12.135939
Autor:
Barber Christopher Gordon, Stephane Werner, Jean François Marchaland, Sébastien Guesné, Thierry Hanser
Publikováno v:
Challenges and Advances in Computational Chemistry and Physics ISBN: 9783030164423
A common understanding of the concept of applicability domain (AD) is that it defines the scope in which a model can make a reliable prediction; in other words, it is the domain within which we can trust a prediction. However, in reality, the concept
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0dcff851b1077b440bcecf270c625db1
https://doi.org/10.1007/978-3-030-16443-0_11
https://doi.org/10.1007/978-3-030-16443-0_11
Autor:
Hans-Peter Spirkl, Barber Christopher Gordon, Amanda Giddings, Thierry Hanser, Crina Heghes, Alexis Parenty, Alex Harding, Jonathan D. Vessey, Susanne Glowienke, Alessandro Brigo, Alex Cayley, Alexander Amberg, Sandy Weiner, Ray Kemper, Joerg Wichard, Stephane Werner, Nigel Greene
Publikováno v:
Regulatory toxicology and pharmacology : RTP. 76
The relative wealth of bacterial mutagenicity data available in the public literature means that in silico quantitative/qualitative structure activity relationship (QSAR) systems can readily be built for this endpoint. A good means of evaluating the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::012d190db507f95ab87c7bfb8c923882
https://pubmed.ncbi.nlm.nih.gov/26708083
https://pubmed.ncbi.nlm.nih.gov/26708083
Autor:
Richard, Sherhod, Philip N, Judson, Thierry, Hanser, Jonathan D, Vessey, Samuel J, Webb, Valerie J, Gillet
Publikováno v:
Journal of chemical information and modeling. 54(7)
Knowledge-based systems for toxicity prediction are typically based on rules, known as structural alerts, that describe relationships between structural features and different toxic effects. The identification of structural features associated with t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::377dc61a9264bffaf9d089e377f5a3e3
https://pubmed.ncbi.nlm.nih.gov/24873983
https://pubmed.ncbi.nlm.nih.gov/24873983
Autor:
Jonathan D. Vessey, Barber Christopher Gordon, Thierry Hanser, Stephane Werner, Edward M. Rosser, Samuel J. Webb
Publikováno v:
Journal of Cheminformatics
Background Combining different sources of knowledge to build improved structure activity relationship models is not easy owing to the variety of knowledge formats and the absence of a common framework to interoperate between learning techniques. Most
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71bed78cdaf1fe6228755505083ce9d2
https://doi.org/10.1186/1758-2946-6-21
https://doi.org/10.1186/1758-2946-6-21