Strategies for Design of Molecular Structures with a Desired Pharmacophore Using Deep Reinforcement Learning.
Chem Pharm Bull (Tokyo)
; 68(3): 227-233, 2020.
Article
en En
| MEDLINE
| ID: mdl-32115529
ABSTRACT
The goal of drug design is to discover molecular structures that have suitable pharmacological properties in vast chemical space. In recent years, the use of deep generative models (DGMs) is getting a lot of attention as an effective method of generating new molecules with desired properties. However, most of the properties do not have three-dimensional (3D) information, such as shape and pharmacophore. In drug discovery, pharmacophores are valuable clues in finding active compounds. In this study, we propose a computational strategy based on deep reinforcement learning for generating molecular structures with a desired pharmacophore. In addition, to extract selective molecules against a target protein, chemical genomics-based virtual screening (CGBVS) is used as post-processing method of deep reinforcement learning. As an example study, we have employed this strategy to generate molecular structures of selective TIE2 inhibitors. This strategy can be adopted into general use for generating selective molecules with a desired pharmacophore.
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Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Diseño de Fármacos
/
Aprendizaje Profundo
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Chem Pharm Bull (Tokyo)
Año:
2020
Tipo del documento:
Article