DrugSpaceX: a large screenable and synthetically tractable database extending drug space.
Nucleic Acids Res
; 49(D1): D1170-D1178, 2021 01 08.
Article
em En
| MEDLINE
| ID: mdl-33104791
ABSTRACT
One of the most prominent topics in drug discovery is efficient exploration of the vast drug-like chemical space to find synthesizable and novel chemical structures with desired biological properties. To address this challenge, we created the DrugSpaceX (https//drugspacex.simm.ac.cn/) database based on expert-defined transformations of approved drug molecules. The current version of DrugSpaceX contains >100 million transformed chemical products for virtual screening, with outstanding characteristics in terms of structural novelty, diversity and large three-dimensional chemical space coverage. To illustrate its practical application in drug discovery, we used a case study of discoidin domain receptor 1 (DDR1), a kinase target implicated in fibrosis and other diseases, to show DrugSpaceX performing a quick search of initial hit compounds. Additionally, for ligand identification and optimization purposes, DrugSpaceX also provides several subsets for download, including a 10% diversity subset, an extended drug-like subset, a drug-like subset, a lead-like subset, and a fragment-like subset. In addition to chemical properties and transformation instructions, DrugSpaceX can locate the position of transformation, which will enable medicinal chemists to easily integrate strategy planning and protection design.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Drogas em Investigação
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Bibliotecas de Moléculas Pequenas
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Medicamentos sob Prescrição
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Descoberta de Drogas
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Bases de Dados de Compostos Químicos
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Bases de Dados de Produtos Farmacêuticos
Tipo de estudo:
Prognostic_studies
Limite:
Humans
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article