Zobrazeno 1 - 10
of 110
pro vyhledávání: '"Gerard J P, van Westen"'
Autor:
Marina Gorostiola González, Remco L. van den Broek, Thomas G. M. Braun, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-19 (2023)
Abstract Proteochemometric (PCM) modelling is a powerful computational drug discovery tool used in bioactivity prediction of potential drug candidates relying on both chemical and protein information. In PCM features are computed to describe small mo
Externí odkaz:
https://doaj.org/article/1a3bbdb4d14241b5a95862590f309cd3
Autor:
Marina Gorostiola González, Hubert J. Sijben, Laura Dall’ Acqua, Rongfang Liu, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
Publikováno v:
Frontiers in Molecular Biosciences, Vol 10 (2023)
Glutamate is an essential excitatory neurotransmitter and an intermediate for energy metabolism. Depending on the tumor site, cancer cells have increased or decreased expression of excitatory amino acid transporter 1 or 2 (EAAT1/2, SLC1A3/2) to regul
Externí odkaz:
https://doaj.org/article/db6bd9e55f7a43348580c6357b600742
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-14 (2023)
Abstract Rational drug design often starts from specific scaffolds to which side chains/substituents are added or modified due to the large drug-like chemical space available to search for novel drug-like molecules. With the rapid growth of deep lear
Externí odkaz:
https://doaj.org/article/12e2403ede4e4bc28f5d4d15dd0d5517
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-11 (2023)
Abstract Generative deep learning models have emerged as a powerful approach for de novo drug design as they aid researchers in finding new molecules with desired properties. Despite continuous improvements in the field, a subset of the outputs that
Externí odkaz:
https://doaj.org/article/a4174d28e65d4f28adfbc2d1428fcfa0
Autor:
Marina Gorostiola González, Pepijn R. J. Rakers, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, Gerard J. P. van Westen
Publikováno v:
International Journal of Molecular Sciences, Vol 25, Iss 7, p 3698 (2024)
Cancer remains a leading cause of mortality worldwide and calls for novel therapeutic targets. Membrane proteins are key players in various cancer types but present unique challenges compared to soluble proteins. The advent of computational drug disc
Externí odkaz:
https://doaj.org/article/3fa34ac451034cf5b0ad007a8dfa1c00
Autor:
Xuhan Liu, Kai Ye, Herman W. T. van Vlijmen, Michael T. M. Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-15 (2021)
Abstract In polypharmacology drugs are required to bind to multiple specific targets, for example to enhance efficacy or to reduce resistance formation. Although deep learning has achieved a breakthrough in de novo design in drug discovery, most of i
Externí odkaz:
https://doaj.org/article/0871ce20cd084c358f772f94aba024a5
Autor:
Xuesong Wang, Willem Jespers, Rubén Prieto-Díaz, Maria Majellaro, Adriaan P. IJzerman, Gerard J. P. van Westen, Eddy Sotelo, Laura H. Heitman, Hugo Gutiérrez-de-Terán
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
Abstract The four adenosine receptors (ARs) A1AR, A2AAR, A2BAR, and A3AR are G protein-coupled receptors (GPCRs) for which an exceptional amount of experimental and structural data is available. Still, limited success has been achieved in getting new
Externí odkaz:
https://doaj.org/article/e3d7468f1f4048819ea81f585f212118
Autor:
Colin Bournez, Martijn Riool, Leonie de Boer, Robert A. Cordfunke, Leonie de Best, Remko van Leeuwen, Jan Wouter Drijfhout, Sebastian A. J. Zaat, Gerard J. P. van Westen
Publikováno v:
Antibiotics, Vol 12, Iss 4, p 725 (2023)
To combat infection by microorganisms host organisms possess a primary arsenal via the innate immune system. Among them are defense peptides with the ability to target a wide range of pathogenic organisms, including bacteria, viruses, parasites, and
Externí odkaz:
https://doaj.org/article/bba35ed07cc441348c3987da0c9147cf
Autor:
Tom van der Wel, Riet Hilhorst, Hans den Dulk, Tim van den Hooven, Nienke M. Prins, Joost A. P. M. Wijnakker, Bogdan I. Florea, Eelke B. Lenselink, Gerard J. P. van Westen, Rob Ruijtenbeek, Herman S. Overkleeft, Allard Kaptein, Tjeerd Barf, Mario van der Stelt
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-20 (2020)
Chemical tools to monitor drug-target engagement of endogenous enzymes are essential for preclinical target validation. Here, the authors present a chemical genetics strategy to study target engagement of endogenous kinases, achieving specific labeli
Externí odkaz:
https://doaj.org/article/749ac4b664044b4d9100599885c8e063
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-16 (2020)
Abstract The development of drugs is often hampered due to off-target interactions leading to adverse effects. Therefore, computational methods to assess the selectivity of ligands are of high interest. Currently, selectivity is often deduced from bi
Externí odkaz:
https://doaj.org/article/7cf8e89cd5c444cd91e5b3a64a7f9e76