Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Christian Margreitter"'
Autor:
J. Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L. de Groot, Vytautas Gapsys
Publikováno v:
Communications Chemistry, Vol 6, Iss 1, Pp 1-12 (2023)
Abstract In drug discovery, computational methods are a key part of making informed design decisions and prioritising experiments. In particular, optimizing compound affinity is a central concern during the early stages of development. In the last 10
Externí odkaz:
https://doaj.org/article/e61fcb9fe4934f0ebbdda11498708408
Autor:
Karolina Kwapien, Eva Nittinger, Jiazhen He, Christian Margreitter, Alexey Voronov, Christian Tyrchan
Publikováno v:
ACS Omega, Vol 7, Iss 30, Pp 26573-26581 (2022)
Externí odkaz:
https://doaj.org/article/4b37582a47ca4c40be452cd25aae695e
Autor:
Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-21 (2021)
Abstract Recently, we have released the de novo design platform REINVENT in version 2.0. This improved and extended iteration supports far more features and scoring function components, which allows bespoke and tailor-made protocols to maximize impac
Externí odkaz:
https://doaj.org/article/52346401511c411199adbbd42216b9e7
Autor:
Alexander Stewart, Emma Sinclair, Joseph Chi-Fung Ng, Joselli Silva O’Hare, Audrey Page, Ilaria Serangeli, Christian Margreitter, Federica Orsenigo, Katherine Longman, Cecile Frampas, Catia Costa, Holly-May Lewis, Nora Kasar, Bryan Wu, David Kipling, Peter JM Openshaw, Christopher Chiu, J Kenneth Baillie, Janet T. Scott, Malcolm G. Semple, Melanie J. Bailey, Franca Fraternali, Deborah K. Dunn-Walters
Publikováno v:
Frontiers in Immunology, Vol 13 (2022)
Immunoglobulin gene heterogeneity reflects the diversity and focus of the humoral immune response towards different infections, enabling inference of B cell development processes. Detailed compositional and lineage analysis of long read IGH repertoir
Externí odkaz:
https://doaj.org/article/18d3cd1604444754a30e77ea1c71ef1d
Autor:
Rebeca Jimeno, Marta Lebrusant-Fernandez, Christian Margreitter, Beth Lucas, Natacha Veerapen, Gurdyal S Besra, Franca Fraternali, Jo Spencer, Graham Anderson, Patricia Barral
Publikováno v:
eLife, Vol 9 (2020)
Externí odkaz:
https://doaj.org/article/5f1a7d5da2884a64994b7fb75f7522c0
Autor:
Rebeca Jimeno, Marta Lebrusant-Fernandez, Christian Margreitter, Beth Lucas, Natacha Veerapen, Gavin Kelly, Gurdyal S Besra, Franca Fraternali, Jo Spencer, Graham Anderson, Patricia Barral
Publikováno v:
eLife, Vol 8 (2019)
Tissue homeostasis is critically dependent on the function of tissue-resident lymphocytes, including lipid-reactive invariant natural killer T (iNKT) cells. Yet, if and how the tissue environment shapes the antigen specificity of iNKT cells remains u
Externí odkaz:
https://doaj.org/article/34fc56718d5d43af9798a8ee9d6a3781
Publikováno v:
PLoS Computational Biology, Vol 9, Iss 7, p e1003154 (2013)
By directly affecting structure, dynamics and interaction networks of their targets, post-translational modifications (PTMs) of proteins play a key role in different cellular processes ranging from enzymatic activation to regulation of signal transdu
Externí odkaz:
https://doaj.org/article/88a20b43b01848c1ae196e353ff41b12
Autor:
Benjamin C. Whitehurst, Matthias R. Bauer, Fredrik Edfeldt, Anders Gunnarsson, Christian Margreitter, Philip B. Rawlins, R. Ian Storer
Publikováno v:
Journal of Medicinal Chemistry.
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-18 (2021)
Journal of Cheminformatics, 13(1):47, 1-18. Chemistry Central
Journal of Cheminformatics
Gogishvili, D, Nittinger, E, Margreitter, C & Tyrchan, C 2021, ' Nonadditivity in public and inhouse data : implications for drug design ', Journal of Cheminformatics, vol. 13, no. 1, 47, pp. 1-18 . https://doi.org/10.1186/s13321-021-00525-z
Journal of Cheminformatics, 13(1):47, 1-18. Chemistry Central
Journal of Cheminformatics
Gogishvili, D, Nittinger, E, Margreitter, C & Tyrchan, C 2021, ' Nonadditivity in public and inhouse data : implications for drug design ', Journal of Cheminformatics, vol. 13, no. 1, 47, pp. 1-18 . https://doi.org/10.1186/s13321-021-00525-z
Numerous ligand-based drug discovery projects are based on structure-activity relationship (SAR) analysis, such as Free-Wilson (FW) or matched molecular pair (MMP) analysis. Intrinsically they assume linearity and additivity of substituent contributi
Autor:
J. Harry Moore, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter
Publikováno v:
Bioinformatics. 38:4951-4952
Summary We present Icolos, a workflow manager written in Python as a tool for automating complex structure-based workflows for drug design. Icolos can be used as a standalone tool, for example in virtual screening campaigns, or can be used in conjunc