Academic Journal
Electron density-based GPT for optimization and suggestion of host–guest binders
| العنوان: | Electron density-based GPT for optimization and suggestion of host–guest binders |
|---|---|
| المؤلفون: | Parrilla-Gutiérrez, Juan M., Granda, Jarosław M., Ayme, Jean-François, Bajczyk, Michal D., Wilbraham, Liam, Cronin, Leroy |
| بيانات النشر: | Nature Research |
| سنة النشر: | 2024 |
| المجموعة: | University of Glasgow: Enlighten - Publications |
| الوصف: | Here we present a machine learning model trained on electron density for the production of host–guest binders. These are read out as simplified molecular-input line-entry system (SMILES) format with >98% accuracy, enabling a complete characterization of the molecules in two dimensions. Our model generates three-dimensional representations of the electron density and electrostatic potentials of host–guest systems using a variational autoencoder, and then utilizes these representations to optimize the generation of guests via gradient descent. Finally the guests are converted to SMILES using a transformer. The successful practical application of our model to established molecular host systems, cucurbit[n]uril and metal–organic cages, resulted in the discovery of 9 previously validated guests for CB[6] and 7 unreported guests (with association constant Ka ranging from 13.5 M−1 to 5,470 M−1) and the discovery of 4 unreported guests for [Pd214]4+ (with Ka ranging from 44 M−1 to 529 M−1). |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | text |
| اللغة: | English |
| Relation: | https://eprints.gla.ac.uk/318921/1/318921.pdf; Parrilla-Gutiérrez, J. M. , Granda, J. M. , Ayme, J.-F. , Bajczyk, M. D., Wilbraham, L. and Cronin, L. (2024) Electron density-based GPT for optimization and suggestion of host–guest binders. Nature Computational Science , (doi:10.1038/s43588-024-00602-x ) (Early Online Publication) |
| الاتاحة: | https://eprints.gla.ac.uk/318921/ https://eprints.gla.ac.uk/318921/1/318921.pdf |
| Rights: | cc_by_4 |
| رقم الانضمام: | edsbas.FB9C81B0 |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |