An integrated approach to predict activators of NRF2 - the transcription factor for oxidative stress response

Autor: Yaroslav Chushak, Rebecca A. Clewell

Publikováno v: Artificial Intelligence in the Life Sciences, Vol 5, Iss , Pp 100097- (2024)

A variety of environmental and physiological conditions can cause oxidative stress that damage cellular components such as DNA, proteins and lipids. Oxidative stress is implicated in many human diseases including cancer, cardiovascular diseases, neur

Externí odkaz: https://doaj.org/article/99caf0851c38421eb68032610915c3f1

Molecular generation by Fast Assembly of (Deep)SMILES fragments

Autor: Francois Berenger, Koji Tsuda

Publikováno v: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-10 (2021)

Abstract Background In recent years, in silico molecular design is regaining interest. To generate on a computer molecules with optimized properties, scoring functions can be coupled with a molecular generator to design novel molecules with a desired

Externí odkaz: https://doaj.org/article/5439dd3838a54210ab3db8f99d806114

SMPLIP-Score: predicting ligand binding affinity from simple and interpretable on-the-fly interaction fingerprint pattern descriptors

Autor: Surendra Kumar, Mi-hyun Kim

Publikováno v: Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-17 (2021)

Abstract In drug discovery, rapid and accurate prediction of protein–ligand binding affinities is a pivotal task for lead optimization with acceptable on-target potency as well as pharmacological efficacy. Furthermore, researchers hope for a high c

Externí odkaz: https://doaj.org/article/8a8c236d14d4495eb0b099d2ceb778c1

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Publikováno v: Journal of Computer-aided Molecular Design. 37(8):357-371

An Online tool for Fragment-based Molecule Parametrization (OFraMP) is described. OFraMP is a web application for assigning atomic interaction parameters to large molecules by matching sub-fragments within the target molecule to equivalent sub-fragme

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______4612::a36b093823eab5cc0afe5439da7ebdae
https://research.vu.nl/en/publications/b910bf3c-fe26-40c5-a8ac-c5ea67e0fcae

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Autor: Stroet, Martin, Caron, Bertrand, Engler, Martin S., van der Woning, Jimi, Kauffmann, Aude, van Dijk, Marc, El-Kebir, Mohammed, Visscher, Koen M., Holownia, Josef, Macfarlane, Callum, Bennion, Brian J., Gelpi-Dominguez, Svetlana, Lightstone, Felice C., van der Storm, Tijs, Geerke, Daan P., Mark, Alan E., Klau, Gunnar W.

Publikováno v: Stroet, M, Caron, B, Engler, M S, van der Woning, J, Kauffmann, A, van Dijk, M, El-Kebir, M, Visscher, K M, Holownia, J, Macfarlane, C, Bennion, B J, Gelpi-Dominguez, S, Lightstone, F C, van der Storm, T, Geerke, D P, Mark, A E & Klau, G W 2023, ' OFraMP: a fragment-based tool to facilitate the parametrization of large molecules ', Journal of Computer-aided Molecular Design, vol. 37, no. 8, pp. 357-371 . https://doi.org/10.1007/s10822-023-00511-7

An Online tool for Fragment-based Molecule Parametrization (OFraMP) is described. OFraMP is a web application for assigning atomic interaction parameters to large molecules by matching sub-fragments within the target molecule to equivalent sub-fragme

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______4612::3e7faf8c9fb4e820e19865fc1a933694
https://hdl.handle.net/1871.1/b910bf3c-fe26-40c5-a8ac-c5ea67e0fcae