Published May 22, 2026 | Version v1
Dataset Open

Generative AI and Structure-Based Workflow for the De Novo Design and Optimization of DprE1 Inhibitor Candidates

Authors/Creators

  • 1. Cambridge Crystallographic Data Centre, Cambridge, England, GB
  • 2. Dassault Systèmes, France

Description

This data set consist of DprE1 enzyme inhibitors. The set consist of ligands and their biological activity as MIC, IC50 and IC90 in some cases. All this infromation was collected from various research articles published in the journals. The dataset can be used for various puposes like ML or QSAR studies. 

Notes

This data set consist of DprE1 enzyme inhibotors. The set consist of ligands and their biological activity as MIC, IC50 and IC90 in some cases. All this infromation was collected from various research articles published in the journals. 

Files

Structures_of_ligands.zip

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