Mycobacterial dihydrofolate reductase inhibitors identified using chemogenomic methods and in vitro validation.

Autor: Grace Mugumbate, Katherine A Abrahams, Jonathan A G Cox, George Papadatos, Gerard van Westen, Joël Lelièvre, Szymon T Calus, Nicholas J Loman, Lluis Ballell, David Barros, John P Overington, Gurdyal S Besra

Publikováno v: PLoS ONE, Vol 10, Iss 3, p e0121492 (2015)

The lack of success in target-based screening approaches to the discovery of antibacterial agents has led to reemergence of phenotypic screening as a successful approach of identifying bioactive, antibacterial compounds. A challenge though with this

Externí odkaz: https://doaj.org/article/5de62909414341ebb0e3ccf4111f83b5

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

Autor: Martin Sicho, Sohvi Luukkonen, Helle van den Maagdenberg, Linde Schoenmaker, Olivier Béquignon, Gerard van Westen

The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of de novo drug design tools. However, few resources exist that are bot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ef34360ef9b414e044d289f2a74ce743
https://doi.org/10.26434/chemrxiv-2023-spz0g

UnCorrupt SMILES: a novel approach to de novo design

Autor: Linde Schoenmaker, Olivier Béquignon, Willem Jespers, Gerard van Westen

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 sequence

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9bb280c607bc4f78e569857777e32e6
https://doi.org/10.26434/chemrxiv-2022-x3zng

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

Autor: Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen

This manuscript describes the development and architecture of the GenUI software platform for integration of molecular generators. The source code for the components of the platform is available in the following repositories:https://github.com/martin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::786a64117d30f14975b75f0f47c1711e
https://doi.org/10.26434/chemrxiv.14685891.v2

Utility of animal models to understand human Alzheimer's disease, using the mastermind research approach to avoid unnecessary further sacrifices of animals

Autor: Yin Cheong Wong, Samantha Prins, Geert Jan Groeneveld, Helga E. de Vries, Elizabeth C. M. de Lange, Luc J M Bischoff, Tian Qin, Gerard Van Westen

Publikováno v: International Journal of Molecular Sciences, Vol 21, Iss 3158, p 3158 (2020)
International Journal of Molecular Sciences, 21(9):3158. Multidisciplinary Digital Publishing Institute (MDPI)
International Journal of Molecular Sciences
International Journal of Molecular Sciences, 21(9), 3158
Qin, T, Prins, S, Groeneveld, G J, Van Westen, G, de Vries, H E, Wong, Y C, Bischoff, L J M & de Lange, E C M 2020, ' Utility of Animal Models to Understand Human Alzheimer's Disease, Using the Mastermind Research Approach to Avoid Unnecessary Further Sacrifices of Animals ', International Journal of Molecular Sciences, vol. 21, no. 9, 3158 . https://doi.org/10.3390/ijms21093158
International Journal of Molecular Sciences, 21(9). MDPI

To diagnose and treat early-stage (preclinical) Alzheimer’s disease (AD) patients, we need body-fluid-based biomarkers that reflect the processes that occur in this stage, but current knowledge on associated processes is lacking. As human studies o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fb8c403c8564ad6d100ef04176d7d19
https://hdl.handle.net/1887/3182796