المؤلفون: Rupesh Agarwal, Pawat Pattarawat, Michael R. Duff, Hwa-Chain Robert Wang, Jerome Baudry, Jeremy C. Smith

المصدر: Pharmaceuticals, Vol 17, Iss 7, p 867 (2024)

مصطلحات موضوعية: Computer-Aided Drug Design (CADD), Histone deacetylase inhibitor (HDACi), Structure Based Drug Discovery (SBDD), Histone deacetylases (HDACs), Molecular Dynamics Simulation (MDS), Ensemble Docking, Medicine, Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1424-8247/17/7/867; https://doaj.org/toc/1424-8247

URL الوصول: https://doaj.org/article/8c72edc793fc47ea81c5a0326e30330a

المؤلفون: Chakraborti, Sohini^Aff4, Sachchidanand, S.^Aff5

المساهمون: Leszczynski, Jerzy, Series Editor^{Aff1, Aff3}, Kar, Supratik, editor^Aff2

المصدر: Current Trends in Computational Modeling for Drug Discovery. 35:1-24

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المؤلفون: Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

المصدر: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-21 (2021)

مصطلحات موضوعية: De novo design, Generative Models, Reinforcement Learning (RL), Molecular docking, Structure-based drug discovery (SBDD), Information technology, T58.5-58.64, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1758-2946

URL الوصول: https://doaj.org/article/52346401511c411199adbbd42216b9e7

المؤلفون: Guo, Jeff, Janet, Jon Paul, Bauer, Matthias, Nittinger, Eva, Giblin, Kathryn A., Papadopoulos, Kostas, Voronov, Alexey, Patronov, Atanas, Engkvist, Ola, 1967, Margreitter, Christian

المصدر: Journal of Cheminformatics. 13(1)

مصطلحات موضوعية: Generative Models, Structure-based drug discovery (SBDD), Reinforcement Learning (RL), Molecular docking, De novo design

وصف الملف: electronic

URL الوصول: https://research.chalmers.se/publication/527226
https://research.chalmers.se/publication/527226/file/527226_Fulltext.pdf

المؤلفون: David M. Wilson, Matthew A. J. Duncton, Caleb Chang, Christie Lee Luo, Taxiarchis M. Georgiadis, Patricia Pellicena, Ashley M. Deacon, Yang Gao, Debanu Das

المصدر: Frontiers in Oncology, Vol 11 (2021)

مصطلحات موضوعية: fragment-based drug discovery (FBDD), structure-based drug discovery (SBDD), X-ray crystallography, cancer therapeutics, DNA damage response (DDR), polymerases, Neoplasms. Tumors. Oncology. Including cancer and carcinogens, RC254-282

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fonc.2021.778925/full; https://doaj.org/toc/2234-943X

URL الوصول: https://doaj.org/article/40bb23ee3ada4b41a46d7f5aa6c07ebc

المؤلفون: Diana, Pelizzari Raymundo, Leif A, Eriksson, Eric, Chevet, Xavier, Guillory

المساهمون: CRLCC Eugène Marquis (CRLCC), Oncogenesis, Stress, Signaling (OSS), Université de Rennes (UR)-CRLCC Eugène Marquis (CRLCC)-Institut National de la Santé et de la Recherche Médicale (INSERM), University of Gothenburg (GU), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), This work was funded by grants from Institut National de la Santé et de la Recherche Médicale (INSERM), Institut National du Cancer (INCa, PLBIO2017, 18, 19, 20), Fondation pour la Recherche Médicale (FRM, équipe labellisée 2018), Agence National de la Recherche (ANR, eRaNet ERAAT, IRE1inNASH) to EC. DPR was funded by INSERM (LA VANNETAISE) and Région Bretagne SAD1. LAE acknowledges the support of The Swedish Research Council (Vetenskapsrådet), grant no 2019-3684, and the Swedish National Infrastructure for Computing (SNIC) for access to supercomputing resources of the supercomputing center C3SE in Gothenburg. This work has also been supported by the Fondation ARC pour la recherche sur le cancer, grant PDF20191209830, to XG., ANR-17-RAR3-0003,ERAAT,Enhancing Endoplasmic Reticulum Proteostasis to Rescue Alpha1 Antitrypsin Deficiency(2017), ANR-18-CE14-0022,IRE1inNASH,Cibler la voie IRE1 dans la stéatohépatite(2018)

المصدر: Methods in Molecular Biology
Methods in Molecular Biology, 2022, 2378, pp.293-315. ⟨10.1007/978-1-0716-1732-8_19⟩

مصطلحات موضوعية: Structure-based drug discovery (SBDD), Drug Discovery, Endoribonucleases, Unfolded Protein Response, Unfolded protein response computer assisted drug design (CADD), [SDV.CAN]Life Sciences [q-bio]/Cancer, IRE1, Protein Serine-Threonine Kinases, Endoplasmic Reticulum Stress, Endoplasmic reticulum

URL الوصول: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::1fea2239a521d1f88ae0e494850ae6c6
https://hal.science/hal-03555111

المؤلفون: Pelizzari Raymundo, D., Eriksson, Leif A, 1964, Chevet, E., Guillory, X.

المصدر: The Unfolded Protein Response.

مصطلحات موضوعية: Chemical Sciences, Kemi, Endoplasmic reticulum, IRE1, Structure-based drug discovery (SBDD), Unfolded protein response computer assisted drug design (CADD)

URL الوصول: https://gup.ub.gu.se/publication/313802

المؤلفون: Jon Paul Janet, Christian Margreitter, Ola Engkvist, Jeff Guo, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Matthias R. Bauer, Atanas Patronov, Alexey Voronov

المصدر: Journal of Cheminformatics
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-21 (2021)

مصطلحات موضوعية: Quantitative structure–activity relationship, Computer science, Information technology, Library and Information Sciences, Machine learning, computer.software_genre, Structure-based drug discovery (SBDD), Component (UML), Generative Models, Physical and Theoretical Chemistry, QD1-999, Bespoke, Reinforcement Learning (RL), Drug discovery, business.industry, Benchmarking, T58.5-58.64, Computer Graphics and Computer-Aided Design, Computer Science Applications, Chemistry, Workflow, De novo design, Docking (molecular), Molecular docking, Key (cryptography), Artificial intelligence, business, computer, Research Article

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08b9bd495fd408accfdcc507476e1599
https://doi.org/10.26434/chemrxiv-2021-qvhml

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