DrugEx: Deep Learning Models and Tools for Exploration of Drug-Like Chemical Space.
J Chem Inf Model
; 63(12): 3629-3636, 2023 06 26.
Article
en En
| MEDLINE
| ID: mdl-37272707
ABSTRACT
The discovery of novel molecules with desirable properties is a classic challenge in medicinal chemistry. With the recent advancements of machine learning, there has been a surge of de novo drug design tools. However, few resources exist that are user-friendly as well as easily customizable. In this application note, we present the new versatile open-source software package DrugEx for multiobjective reinforcement learning. This package contains the consolidated and redesigned scripts from the prior DrugEx papers including multiple generator architectures, a variety of scoring tools, and multiobjective optimization methods. It has a flexible application programming interface and can readily be used via the command line interface or the graphical user interface GenUI. The DrugEx package is publicly available at https//github.com/CDDLeiden/DrugEx.
Texto completo:
1
Base de datos:
MEDLINE
Asunto principal:
Aprendizaje Profundo
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2023
Tipo del documento:
Article