ChemoDOTS post-processing test case

This archive corresponds to a retrospective test case associated with the ChemoDOTS server (https://chemodots.marseille.inserm.fr/).

It shows that optimized compounds identify during the hit-to-optimization of Bromodomain inhibitors can be easily generated starting from a functionalized fragment.

Starting Fragment: CCN1C=NC2=C1C(=O)NC(=O)N2CC1=CC=C(CN)C=C1

Chemical function: Primary alkylamine

Chemical reaction: Hartenfeller 48: Sulfonamide

List of Files:

raw-library:

    - overall_bbs.sdf: Building Blocks selected (SDF format)

    - overall_bbs.smi: Building Blocks selected (SMILES format)

    - overall_products.sdf: Compounds generated (SDF format)

    - overall_products.smi: Compounds generated (SMILES format)

post-processing:

    - overall_filtered_bbs.sdf: Building Blocks after post-processing (SDF format)

    - overall_filtered_bbs.smi: Building Blocks after post-processing (SMILES format)

    - overall_filtered_products.sdf: Compounds remaining after post-processing (SDF format)

    - overall_filtered_products.smi: Compounds remaining after post-processing (SMILES format)

    - overall_filtered_products_3d.sdf: Final virtual library in 3D (SDF format)

    - overall_filtered_products_3d.mol2: Final virtual library in 3D (mol2 format)

    - Hoffer-etal_JMedChem-2018_hit-to-lead.smi: 17 optimized compounds reported in Hoffer et al J.Med.Chem. 2018

    - 17cpds_filtered_products.smi: 17 compounds retrieved from the filtered virtual library