Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations

Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations

Abstract We present Moldrug, a computational tool for accelerating the hit-to-lead phase in structure-based drug design. Moldrug explores the chemical space using structural modifications suggested by the CReM library and by optimizing an adaptable fitness function with a genetic algorithm. Moldrug...

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Bibliographic Details
Main Authors: Alejandro Martínez León, Benjamin Ries, Jochen S. Hub, Aniket Magarkar
Format: Article
Language:English
Published: BMC 2025-05-01
Series:Journal of Cheminformatics
Subjects:
Structure-based drug design
Chemical space exploration
Open-source drug design tools
Ligand optimization
SARS-CoV-2 inhibitors
Fragment-based drug design
Online Access:https://doi.org/10.1186/s13321-025-01022-3
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https://doi.org/10.1186/s13321-025-01022-3

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