VSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening.
Mol Inform
; 36(10)2017 10.
Article
em En
| MEDLINE
| ID: mdl-28586180
ABSTRACT
Over the past decades, virtual screening has proved itself to be a valuable asset to identify new bioactive compounds. The vast majority of commonly used techniques can be described in three steps:
pre-processing the dataset i. e. small (ligands) and eventually larger (receptors) molecules, execute the method and finally analyse the results. Hence, the preparation of ligands is a critical step for success of commonly used virtual screening approaches such as protein-ligand docking, similarity or pharmacophore search. We present here a new workflow, VSPrep, for the pre-processing of small molecules; it is based on freely accessible tools for academics and is integrated within the KNIME platform. It can be used to perform several chemoinformatics tasks such as molecular database cleaning, tautomer and stereoisomer enumeration, focused library design and conformer generation. Additionally, graphical reports of the results are provided to the user as a convenient analysis tool.Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Bases de Dados de Compostos Químicos
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
Mol Inform
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
França