Towards a partial order graph for interactive pharmacophore exploration: extraction of pharmacophores activity delta

Autor: Etienne Lehembre, Johanna Giovannini, Damien Geslin, Alban Lepailleur, Jean-Luc Lamotte, David Auber, Abdelkader Ouali, Bruno Cremilleux, Albrecht Zimmermann, Bertrand Cuissart, Ronan Bureau

Publikováno v: Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-18 (2023)

Abstract This paper presents a novel approach called Pharmacophore Activity Delta for extracting outstanding pharmacophores from a chemogenomic dataset, with a specific focus on a kinase target known as BCR-ABL. The method involves constructing a Has

Externí odkaz: https://doaj.org/article/d8b69a94ae2f424a8732b836ea448583

Explanations for Itemset Mining by Constraint Programming: A Case Study Using ChEMBL Data

Autor: Maksim Koptelov, Albrecht Zimmermann, Patrice Boizumault, Ronan Bureau, Jean-Luc Lamotte

Publikováno v: Advances in Intelligent Data Analysis XXI ISBN: 9783031300462

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::acf381d278e4b0e3d6b9f252150f3810
https://doi.org/10.1007/978-3-031-30047-9_17

Deciphering a Pharmacophore Network: A Case Study Using BCR-ABL Data

Autor: Damien Geslin, Alban Lepailleur, Jean-Luc Manguin, Nhat-Vinh Vo, Jean-Luc Lamotte, Bertrand Cuissart, Ronan Bureau

Publikováno v: Journal of chemical information and modeling. 62(3)

This paper introduces a general method that can be used to create groups of pharmacophores to support their further in-depth analysis. A BCR-ABL molecular dataset was used to calculate graph edit distances between pharmacophores and led to their orga

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d92d72e1975b525c44fbadd88050e9f1
https://pubmed.ncbi.nlm.nih.gov/35080879

High Level Data Structures for GPGPU Programming in a Statically Typed Language

Autor: Emmanuel Chailloux, Jean-Luc Lamotte, Mathias Bourgoin

Publikováno v: 8th International Symposium on High-level Parallel Programming and Applications
8th International Symposium on High-level Parallel Programming and Applications, Jul 2015, Pisa, Italy
International Journal of Parallel Programming
International Journal of Parallel Programming, 2016, ⟨10.1007/s10766-016-0424-7⟩
International Journal of Parallel Programming, Springer Verlag, 2016, ⟨10.1007/s10766-016-0424-7⟩

International audience; To increase software performance, it is now common to use hardware accelerators. Currently, GPUs are the most widespread accelerators that can handle general computations. This requires to use GPGPU frameworks such as Cuda or

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14ec047195002fddadb59ba3eb811ad8
https://doi.org/10.1007/s10766-016-0424-7

An (almost) direct deployment of the Fast Multipole Method on the Cell processor

Autor: Pierre Fortin, Jean-Luc Lamotte

Publikováno v: Journal of Supercomputing
Journal of Supercomputing, 2013, 65 (3), pp.1205-1222. ⟨10.1007/s11227-013-0877-z⟩
Journal of Supercomputing, Springer Verlag, 2013, 65 (3), pp.1205-1222. ⟨10.1007/s11227-013-0877-z⟩

International audience; This paper presents the first deployment of the Fast Multipole Method on the Cell processor (PowerXCell 8i). We rely on the matrix formulation with BLAS routines of the FMB code (Fast Multipole with BLAS) in order to directly

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a917a342289384d31bb62bb41d25eb1
https://doi.org/10.1007/s11227-013-0877-z