Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery.
J Chem Inf Model
; 64(14): 5357-5364, 2024 Jul 22.
Article
em En
| MEDLINE
| ID: mdl-38952038
ABSTRACT
Absolute binding free energies play a crucial role in drug development, particularly as part of the lead discovery process. In recent work, we showed how in silico predictions directly could support drug development by ranking and recommending favorable ideas over unfavorable ones. Here, we demonstrate a Python workflow that enables the calculation of ABFEs with minimal manual input effort, such as the receptor PDB and ligand SDF files, and outputs a .tsv file containing the ranked ligands and their corresponding binding free energies. The implementation uses Snakemake to structure and control the execution of tasks, allowing for dynamic control of parameters and execution patterns. We provide an example of a benchmark system that demonstrates the effectiveness of the automated workflow.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Termodinâmica
/
Descoberta de Drogas
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Fluxo de Trabalho
Idioma:
En
Revista:
J Chem Inf Model
Assunto da revista:
INFORMATICA MEDICA
/
QUIMICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Alemanha