README: Screening Library Supplementary Files

This archive contains a screening library files in SD, SMILES, and CSV format.
The plated library SD and SMILES files can be processed with cheminformatics software, e.g. the free tool
DataWarrior (https://openmolecules.org/datawarrior/). CSV file can be viewed with e.g. Microsoft Excel.
On request, we can also provide the library file in other formats.
Each compound is described by the following fields:  

- Structure
- Catalog ID – unique identifier for the compound in our catalog  
- Calculated Molecular Properties – MW, MW(desalted), ClogP, logS, HBD, HBA, TPSA, RotBonds  
- (Optional) AnalogsFromREAL – link to a zip archive containing a file with diverse analogs from REAL Space

The analogs file provides a selection of structurally related compounds that can be synthesized
upon request. These analogs are identified using an internally developed algorithm that searches REAL Space.  
The selection is designed to provide diverse representative set of analogs without overwhelming the dataset 
with excessive structures. Molecules form this representative set can be directly ordered and synthesized
with 80% success rate in 3-4 weeks.
The REAL analogs file is a .cxsmiles file containing SMILES of the structure (ChemAxon's cxsmiles format),
RSN code, and the value of the Tanimoto similarity to the parent structure (using RDKitFingerprint).
For a more comprehensive or more customized search, human-curated analogs search from our stock and REAL Space
can be provided upon request.  

We also provide Hit Confirmation (HC) Support for our plated libraries, which includes:
  - Resupply of dry samples from the same batch used in the original screening
  - Quality control (QC) to ensure over 90% purity, supported by LCMS and/or NMR analysis
  - HPLC repurification upon request to further improve compound purity
  - Resynthesis of hits from REAL Space, up to 2mg at the cost of stock material, if required
  - Optional HC using the Liquid Stock Collection (LSC), enabling rapid supply of small sample volumes at affordable prices

For further inquiries, please contact us: libraries@enamine.net