Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4.
J Comput Aided Mol Des
; 36(3): 225-235, 2022 03.
Article
em En
| MEDLINE
| ID: mdl-35314897
ABSTRACT
Modern molecular docking comprises the prediction of pose and affinity. Prediction of docking poses is required for affinity prediction when three-dimensional coordinates of the ligand have not been provided. However, a large number of feature engineering is required for existing methods. In addition, there is a need for a robust model for the sequential combination of pose and affinity prediction due to the probabilistic deviation of the ligand position issue. We propose a pipeline using a bipartite graph neural network and transfer learning trained on a re-docking dataset. We evaluated our model on the released data from drug design data resource grand challenge 4 (D3R GC4). The two target protein data provided by the challenge have different patterns. The model outperformed the best participant by 9% on the BACE target protein from stage 2. Further, our model showed competitive performance on the CatS target protein.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Aprendizado Profundo
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Humans
Idioma:
En
Revista:
J Comput Aided Mol Des
Assunto da revista:
BIOLOGIA MOLECULAR
/
ENGENHARIA BIOMEDICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Alemanha