Zobrazeno 1 - 10
of 55
pro vyhledávání: '"Herman van Vlijmen"'
Autor:
Xiaodi Yu, Pravien Abeywickrema, Brecht Bonneux, Ishani Behera, Brandon Anson, Edgar Jacoby, Amy Fung, Suraj Adhikary, Anusarka Bhaumik, Rodrigo J. Carbajo, Suzanne De Bruyn, Robyn Miller, Aaron Patrick, Quyen Pham, Madison Piassek, Nick Verheyen, Afzaal Shareef, Priscila Sutto-Ortiz, Nina Ysebaert, Herman Van Vlijmen, Tim H. M. Jonckers, Florence Herschke, Jason S. McLellan, Etienne Decroly, Rachel Fearns, Sandrine Grosse, Dirk Roymans, Sujata Sharma, Peter Rigaux, Zhinan Jin
Publikováno v:
Communications Biology, Vol 6, Iss 1, Pp 1-12 (2023)
Abstract The respiratory syncytial virus polymerase complex, consisting of the polymerase (L) and phosphoprotein (P), catalyzes nucleotide polymerization, cap addition, and cap methylation via the RNA dependent RNA polymerase, capping, and Methyltran
Externí odkaz:
https://doaj.org/article/155faab50b5b48fe954bff5b07e1b8ac
Autor:
Philippe Rocca-Serra, Wei Gu, Vassilios Ioannidis, Tooba Abbassi-Daloii, Salvador Capella-Gutierrez, Ishwar Chandramouliswaran, Andrea Splendiani, Tony Burdett, Robert T. Giessmann, David Henderson, Dominique Batista, Ibrahim Emam, Yojana Gadiya, Lucas Giovanni, Egon Willighagen, Chris Evelo, Alasdair J. G. Gray, Philip Gribbon, Nick Juty, Danielle Welter, Karsten Quast, Paul Peeters, Tom Plasterer, Colin Wood, Eelke van der Horst, Dorothy Reilly, Herman van Vlijmen, Serena Scollen, Allyson Lister, Milo Thurston, Ramon Granell, the FAIR Cookbook Contributors, Susanna-Assunta Sansone
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-12 (2023)
Abstract The notion that data should be Findable, Accessible, Interoperable and Reusable, according to the FAIR Principles, has become a global norm for good data stewardship and a prerequisite for reproducibility. Nowadays, FAIR guides data policy a
Externí odkaz:
https://doaj.org/article/ee1aae4367004e42bfdd9ed8a262bd13
Autor:
Shunzhou Wan, Agastya P. Bhati, David W. Wright, Alexander D. Wade, Gary Tresadern, Herman van Vlijmen, Peter V. Coveney
Publikováno v:
Scientific Reports, Vol 12, Iss 1, Pp 1-10 (2022)
Abstract Optimization of binding affinities for compounds to their target protein is a primary objective in drug discovery. Herein we report on a collaborative study that evaluates a set of compounds binding to ROS1 kinase. We use ESMACS (enhanced sa
Externí odkaz:
https://doaj.org/article/744cc5d27ca04034a74db693cb3d5232
Publikováno v:
Drug Discovery Today
Through the European Lead Factory model, industry-standard high-throughput screening and hit validation are made available to academia, small and medium-sized enterprises, charity organizations, patient foundations, and participating pharmaceutical c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f0e4cd3441dc627040c306c820f8370
https://doi.org/10.1016/j.drudis.2021.04.019
https://doi.org/10.1016/j.drudis.2021.04.019
Autor:
Philippe Rocca-Serra, Wei Gu, Vassilios Ioannidis, Tooba Abbassi Daloii, Salvador Capella-Gutierrez, Ishwar Chandramouliswaran, Andrea Splendiani, Tony Burdett, Robert T. Giessmann, David Henderson, Dominique Batista, Allyson Lister, Ibrahim Emam, Yojana Gadiya, Lucas Giovanni, Egon Willighagen, Chris Evelo, Alasdair J. G. Gray, Philip Gribbon, Nick Juty, Danielle Welter, Karsten Quast, Paul Peeters, Herman van Vlijmen, Tom Plasterer, Dorothy Reilly, Eelke van der Horst, Susanna-Assunta Sansone, the FAIR Cookbook Recipes' Authors
Nowadays, the FAIR Principles guide data policy actions and professional practices in the public and private sectors. However, despite such global endorsements, the FAIR Principles are aspirational, remaining elusive at best, and intimidating at wors
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce6667e7609514a2111b32ba1d2b5cbf
Autor:
Gary Tresadern, Herman van Vlijmen, Jonathan S. Mason, Eelke B. Lenselink, Francesca Deflorian, Chris de Graaf, Laura Pérez-Benito, Miles Congreve
Publikováno v:
Journal of Chemical Information and Modeling. 60:5563-5579
The computational prediction of relative binding free energies is a crucial goal for drug discovery, and G protein-coupled receptors (GPCRs) are arguably the most important drug target class. However, they present increased complexity to model compar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcfaf71e98d0403c4ea3cb62fb061f19
https://doi.org/10.1021/acs.jcim.0c00449
https://doi.org/10.1021/acs.jcim.0c00449
Autor:
Vytautas Gapsys, Herman van Vlijmen, Bert L. de Groot, Gary Tresadern, Matteo Aldeghi, Daniel Seeliger, Laura Pérez-Benito
Publikováno v:
Chemical Science
Ligand binding affinity calculations based on molecular dynamics (MD) simulations and non-physical (alchemical) thermodynamic cycles have shown great promise for structure-based drug design. However, their broad uptake and impact is held back by the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b5751f8dbee477d87bfe7e18473e70a3
https://doi.org/10.1039/c9sc03754c
https://doi.org/10.1039/c9sc03754c
Autor:
Gary Tresadern, Kanaka Tatikola, Javier Cabrera, Lingle Wang, Robert Abel, Herman van Vlijmen, Helena Geys
Publikováno v:
Journal of chemical information and modeling. 62(3)
The accurate prediction of binding affinity between protein and small molecules with free energy methods, particularly the difference in binding affinities via relative binding free energy calculations, has undergone a dramatic increase in use and im
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::211a24f6454f3eea6d6d5b2e33eebac2
https://pubmed.ncbi.nlm.nih.gov/35061383
https://pubmed.ncbi.nlm.nih.gov/35061383
Autor:
Kai Ye, M. Gorostiola González, Xuesong Wang, H.W.T. (Herman) van Vlijmen, G. J. P. van Westen, Hugo Gutiérrez-de-Terán, Laura H. Heitman, Brandon J. Bongers, Ad P. IJzerman, Willem Jespers
G protein-coupled receptors (GPCRs) form the most frequently exploited drug target family, moreover they are often found mutated in cancer. Here we used an aggregated dataset of mutations found in cancer patient samples derived from the Genomic Data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f29c80164bd58fa293b5ddab586a0c5c
https://doi.org/10.1101/2021.10.25.465693
https://doi.org/10.1101/2021.10.25.465693
Autor:
Gary Tresadern, Mireia Jiménez-Rosés, Nil Casajuana-Martin, Herman van Vlijmen, Laura Pérez-Benito
Publikováno v:
Journal of Chemical Theory and Computation
Activity cliffs (ACs) are an important type of structure-activity relationship in medicinal chemistry where small structural changes result in unexpectedly large differences in biological activity. Being able to predict these changes would have a pro
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56481ed84b418f0a3b4b5ad4bc6a5165
https://doi.org/10.1021/acs.jctc.8b01290
https://doi.org/10.1021/acs.jctc.8b01290