DrugGEN Resource Collection: Training Data, Model Weights, Generated Molecules, Docking and MD Analyses

Name: DrugGEN Resource Collection: Training Data, Model Weights, Generated Molecules, Docking and MD Analyses
Creator: figshare
Published: 2025-05-27T09:30:21+08:00

DataCite Commons2025-06-01 更新2025-09-08 收录

药物分子生成

虚拟筛选

数据链接：

https://figshare.com/articles/dataset/DrugGEN_Target_Specific_De_Novo_Design_of_Drug_Candidate_Molecules_with_Graph_Transformer-based_Generative_Adversarial_Networks/29119205/3 数据链接链接失效反馈

官方服务：

资源简介：

The DrugGEN dataset repository archives the full training datasets (curated ChEMBL compounds, AKT1 and CDK2 bioactivity records, smiles correction datasets), the pre-trained weight files for all targeted and non-targeted model variants, and all result artefacts—including de novo–generated molecules, docking output tables, and Molecular Dynamics analyses.The repository is organized as follows:data/Raw dataset filesSMILES correction filesencoders/ — Encoder files for molecular representationsdecoders/ — Decoder files for molecular representationsexperiments/models/ — Pre-trained weights (DrugGEN-AKT1, DrugGEN-CDK2, NoTarget)results/generated_molecules/ — De novo molecules analyzed in the paperdocking/ — Molecular docking results for de novo molecules from DrugGEN and models compared in the paperMD_Data.zip — MD trajectory data for selected 6 molecules (trajectories can be found at: https://drive.google.com/drive/folders/1aBRoTaacF63RjaOMihx2JpbkS3nGmvaU)

提供机构：

figshare

创建时间：

2025-05-27

DrugGEN Resource Collection: Training Data, Model Weights, Generated Molecules, Docking and MD Analyses

资源简介：

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