Zobrazeno 1 - 10
of 13
pro vyhledávání: '"Fergus Imrie"'
Autor:
Thomas Callender, Fergus Imrie, Bogdan Cebere, Nora Pashayan, Neal Navani, Mihaela van der Schaar, Sam M Janes
Publikováno v:
PLoS Medicine, Vol 20, Iss 10, p e1004287 (2023)
BackgroundRisk-based screening for lung cancer is currently being considered in several countries; however, the optimal approach to determine eligibility remains unclear. Ensemble machine learning could support the development of highly parsimonious
Externí odkaz:
https://doaj.org/article/3d7e460834c849d589a72d4c6071daa8
Publikováno v:
PLOS Digital Health, Vol 2, Iss 6 (2023)
Diagnostic and prognostic models are increasingly important in medicine and inform many clinical decisions. Recently, machine learning approaches have shown improvement over conventional modeling techniques by better capturing complex interactions be
Externí odkaz:
https://doaj.org/article/1adfd2aac7b1459e9a30e9b4e3c3f759
Autor:
Maranga Mokaya, Fergus Imrie, Willem P. van Hoorn, Aleksandra Kalisz, Anthony R. Bradley, Charlotte M. Deane
Publikováno v:
Nature Machine Intelligence. 5:386-394
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::11ea738f8dc1b500f93dcdb5ae9cb32d
https://doi.org/10.1038/s42256-023-00636-2
https://doi.org/10.1038/s42256-023-00636-2
Publikováno v:
Chemical Science
Chemical science, vol 12, iss 43
Chemical science, vol 12, iss 43
Generative models have increasingly been proposed as a solution to the molecular design problem. However, it has proved challenging to control the design process or incorporate prior knowledge, limiting their practical use in drug discovery. In parti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f6adbe03e029f176fd98af1dfecbb21
http://europepmc.org/articles/PMC8580048
http://europepmc.org/articles/PMC8580048
Autor:
Maranga Mokaya, Fergus Imrie, Willem P. van Hoorn, Aleksandra Kalisz, Anthony R. Bradley, Charlotte M. Deane
1AbstractDeep reinforcement learning methods have been shown to be potentially powerful tools for de novo design. Recurrent neural network (RNN)-based techniques are the most widely used methods in this space. In this work, we examine the behaviour o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9fdf785bc9a291a8d52afa4db18946d8
https://doi.org/10.1101/2022.07.15.500218
https://doi.org/10.1101/2022.07.15.500218
Publikováno v:
Bioinformatics
Motivation An essential step in the development of virtual screening methods is the use of established sets of actives and decoys for benchmarking and training. However, the decoy molecules in commonly used sets are biased meaning that methods often
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::564837eb2a90a7b5307d1c7f2dbfd0fe
https://doi.org/10.1093/bioinformatics/btab080
https://doi.org/10.1093/bioinformatics/btab080
Publikováno v:
Journal of chemical information and modeling, vol 62, iss 10
Despite recent interest in deep generative models for scaffold elaboration, their applicability to fragment-to-lead campaigns has so far been limited. This is primarily due to their inability to account for local protein structure or a user’s desig
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6f8370e6cb54ed5dde04816a4c2d92c
https://pubmed.ncbi.nlm.nih.gov/35499971
https://pubmed.ncbi.nlm.nih.gov/35499971
Publikováno v:
Journal of Chemical Information and Modeling
Rational compound design remains a challenging problem for both computational methods and medicinal chemists. Computational generative methods have begun to show promising results for the design problem. However, they have not yet used the power of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10b03dd4ac302cdfff580c6714cef439
https://doi.org/10.1021/acs.jcim.9b01120
https://doi.org/10.1021/acs.jcim.9b01120
In this chapter, we examine how convolutional neural networks (CNN), a type of deep learning methodology, can be applied to the evaluation of protein–ligand complexes in silico. CNNs have been the primary driver of the enormous progress in computat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4bd2bb142e29fd9780e27e65cc37ea04
https://doi.org/10.1039/9781788016841-00151
https://doi.org/10.1039/9781788016841-00151
Rational compound design remains a challenging problem for both computational methods and medicinal chemists. Computational generative methods have begun to show promising results for the design problem. However, they have not yet used the power of 3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82eca043cb20e26f7e252c41d09e9b6f
https://doi.org/10.1101/830497
https://doi.org/10.1101/830497