Assessment of AI-Based Protein Structure Prediction for the NLRP3 Target.
Molecules
; 27(18)2022 Sep 07.
Article
in En
| MEDLINE
| ID: mdl-36144532
ABSTRACT
The recent successes of AlphaFold and RoseTTAFold have demonstrated the value of AI methods in highly accurate protein structure prediction. Despite these advances, the role of these methods in the context of small-molecule drug discovery still needs to be thoroughly explored. In this study, we evaluated whether the AI-based models can reliably reproduce the three-dimensional structures of protein-ligand complexes. The structure we chose was NLRP3, a challenging protein target in terms of obtaining a three-dimensional model both experimentally and computationally. The conformation of the binding pockets generated by the AI models was carefully characterized and compared with experimental structures. Further molecular docking results indicated that AI-predicted protein structures combined with molecular dynamics simulations offers a promising approach in small-molecule drug discovery.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Proteins
/
NLR Family, Pyrin Domain-Containing 3 Protein
Type of study:
Prognostic_studies
/
Risk_factors_studies
Language:
En
Journal:
Molecules
Journal subject:
BIOLOGIA
Year:
2022
Document type:
Article
Affiliation country:
China