Determining what guest can effectively bind in a host, or the reverse, is a central challenge in chemistry. To address this, an electron-density-based transformer method of generating and optimizing host–guest binders is proposed, applied to two different host systems and validated by experiment.
Mar 8, 2024
Enhancing discovery of host-guest binders · Authors · Affiliations. 1 Molecular Sciences Research Hub, Imperial College London, London, UK.
Mar 8, 2024 · Enhancing discovery of host–guest binders https://t.co/wejJvVxgpE.
Enhancing discovery of host–guest binders. https://doi.org/10.1038/s43588-023-00584-2. Journal: Nature Computational Science, 2024, № 3, p. 161-162. Publisher ...
Mar 8, 2024 · Here we present a machine learning model trained on electron density for the production of host–guest binders. These are read out as ...
May 16, 2011 · When the host is folded, strong interactions already exist between different segments of the host and with solvents, so guest binding does ...
Missing: binders. | Show results with:binders.
Here we present a machine learning model trained on electron density for the production of host–guest binders. ... Citations. Enhancing discovery of host–guest ...
Mar 20, 2024 · Researchers pioneer a novel approach using machine learning and optimization techniques to generate and optimize host-guest binders, ...
Mar 4, 2024 · We report the results of the SAMPL9 host–guest blind challenge for predicting binding free energies. The challenge focused on macrocycles from ...
Oct 4, 2023 · The proposed hybrid model has been tested on large protein-ligand complexes and small host-guest systems. Using the top-N methodology, on ...