Chapter 4: QsarDB Editor tutorial

This step-by-step tutorial guides you through the process of building a real QDB archive with the QsarDB Editor. This tutorial includes the following steps:

  1. Create a new archive
  2. Add archive description
  3. Import data
  4. Validate the created archive
  5. Prepare for uploading

The tutorial is based on a scientific article and will represent one regression model from the article (equation 9) in QsarDB data format.

Before proceeding, please download the following:

The QsarDB Editor (latest version)

The tutorial data file (Example_dataset.xlsx) with the raw data. The data file consists 10 columns with following column names:

  • Id Compound identifiers
  • Name Compound names
  • Cas CAS registry numbers
  • InChI InChI codes
  • SMILES Chemical structures as SMILES strings
  • Labels Labels that indicate compound types (Neutral, Ampholyte)
  • LogPeff_average Average logarithmic effective membrane permeability for pH range 3 to 9 of neutral compounds
  • Eq9.train Predicted membrane permeability values for the training set
  • Eq9.valid Predicted membrane permeability values for the validation set
  • HDCA2 Descriptor values for HA dependent HDCA-2 (Zefirov PC)

Chemical structures in SDF format (Example_structures.sdf)

Start with step 1

Visualizer Step 1: Create a empty archive