Sökning: L773:1520 5207 OR L773:1520 6106
> (2020-2024) >
Colabind :
Colabind : A Cloud-Based Approach for Prediction of Binding Sites Using Coarse-Grained Simulations with Molecular Probes
-
- Andreev, Georgy (författare)
- Insilico Med AI Ltd, Masdar City 145748, U Arab Emirates.
-
- Kovalenko, Max (författare)
- Uppsala universitet,Avdelningen för beräkningsvetenskap
-
- Bozdaganyan, Marine E. (författare)
- Shenzhen MSU BIT Univ, Fac Biol, Shenzhen 518172, Peoples R China.
-
visa fler...
-
- Orekhov, Philipp S. (författare)
- Shenzhen MSU BIT Univ, Fac Biol, Shenzhen 518172, Peoples R China.
-
visa färre...
-
Insilico Med AI Ltd, Masdar City 145748, U Arab Emirates Avdelningen för beräkningsvetenskap (creator_code:org_t)
- American Chemical Society (ACS), 2024
- 2024
- Engelska.
-
Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 128:13, s. 3211-3219
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- Binding site prediction is a crucial step in understanding protein-ligand and protein-protein interactions (PPIs) with broad implications in drug discovery and bioinformatics. This study introduces Colabind, a robust, versatile, and user-friendly cloud-based approach that employs coarse-grained molecular dynamics simulations in the presence of molecular probes, mimicking fragments of drug-like compounds. Our method has demonstrated high effectiveness when validated across a diverse range of biological targets spanning various protein classes, successfully identifying orthosteric binding sites, as well as known druggable allosteric or PPI sites, in both experimentally determined and AI-predicted protein structures, consistently placing them among the top-ranked sites. Furthermore, we suggest that careful inspection of the identified regions with a high affinity for specific probes can provide valuable insights for the development of pharmacophore hypotheses. The approach is available at https://github.com/porekhov/CG_probeMD
Ämnesord
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
- NATURVETENSKAP -- Data- och informationsvetenskap -- Bioinformatik (hsv//swe)
- NATURAL SCIENCES -- Computer and Information Sciences -- Bioinformatics (hsv//eng)
- NATURVETENSKAP -- Biologi -- Bioinformatik och systembiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Bioinformatics and Systems Biology (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas