SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation

Autor: Miles McGibbon, Sam Money-Kyrle, Vincent Blay, Douglas R. Houston

Publikováno v: Journal of Advanced Research, Vol 46, Iss , Pp 135-147 (2023)

Introduction: The discovery of a new drug is a costly and lengthy endeavour. The computational prediction of which small molecules can bind to a protein target can accelerate this process if the predictions are fast and accurate enough. Recent machin

Externí odkaz: https://doaj.org/article/d6f9ba3a73e641f6a138646661417f35

Lamin A molecular compression and sliding as mechanisms behind nucleoskeleton elasticity

Autor: Alex A. Makarov, Juan Zou, Douglas R. Houston, Christos Spanos, Alexandra S. Solovyova, Cristina Cardenal-Peralta, Juri Rappsilber, Eric C. Schirmer

Publikováno v: Nature Communications, Vol 10, Iss 1, Pp 1-17 (2019)

Lamin A is critical for nuclear architecture but its structure and assembly are not fully understood. Here, the authors use quantitative cross-linking mass spectrometry to map intra- and intermolecular interactions within lamin homomers, providing in

Externí odkaz: https://doaj.org/article/caf6c534ab4f4275b1626a524f801501

Evidence that nuclear receptors are related to terpene synthases

Autor: Douglas R Houston, Jane G Hanna, J Constance Lathe, Stephen G Hillier, Richard Lathe

Publikováno v: Houston, D R, Hanna, J, Lathe, J C, Hillier, S & Lathe, R 2022, ' Evidence that nuclear receptors are related to terpene synthases ', Journal of molecular endocrinology, pp. 153-166 . https://doi.org/10.1530/JME-21-0156

Ligand-activated nuclear receptors (NRs) orchestrate development, growth, and reproduction across all animal lifeforms – the Metazoa – but how NRs evolved remains mysterious. Given the NR ligands including steroids and retinoids are predominantly

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11156b10227fb3239ed12b7b18199e9f
https://doi.org/10.1530/jme-21-0156

SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation

Autor: Miles McGibbon, Sam Money-Kyrle, Vincent Blay, Douglas R. Houston

Publikováno v: J Adv Res

INTRODUCTION: The discovery of a new drug is a costly and lengthy endeavour. The computational prediction of which small molecules can bind to a protein target can accelerate this process if the predictions are fast and accurate enough. Recent machin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c97000266552c873f78247dd8948556
https://europepmc.org/articles/PMC10105235/

A 5-FU Precursor Designed to Evade Anabolic and Catabolic Drug Pathways and Activated by Pd Chemistry In Vitro and In Vivo

Autor: Catherine Adam, Thomas L. Bray, Ana M. Pérez-López, Ee Hong Tan, Belén Rubio-Ruiz, Daniel J. Baillache, Douglas R. Houston, Mark J. Salji, Hing Y. Leung, Asier Unciti-Broceta

Publikováno v: Adam, C, Bray, T, Perez-Lopez, A, Tan, E H, Rubio Ruiz, B, Baillache, D, Houston, D R, Salji, M J, Leung, H Y & Unciti-Broceta, A 2022, ' A 5-FU precursor designed to evade anabolic and catabolic drug pathways and activated by Pd chemistry in vitro and in vivo ', Journal of Medicinal Chemistry, vol. 65, no. 1, pp. 552-561 . https://doi.org/10.1021/acs.jmedchem.1c01733

5-Fluorouracil (5-FU) is an antineoplastic antimetabolite that is widely administered to cancer patients by bolus injection, especially to those suffering from colorectal and pancreatic cancer. Because of its suboptimal route of administration and do

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf5f8ba00f4b02191c9fbb77c71335c2
https://hdl.handle.net/10668/22589