Table 3 Molecular descriptors selected by CSAPSO-EDCD algorithm.
From: Prediction of pKa Values for Neutral and Basic Drugs based on Hybrid Artificial Intelligence Methods
No. | Molecular descriptors | Descriptor types |
|---|---|---|
1 | Relative number of N atoms | Constitutional descriptors |
2 | Randic index (order 3) | Topological descriptors |
3 | RNCG relative negative charged (QMNEG/QTMINUS) [Quantum-Chemical PC] | Electrostatic descriptors |
4 | RNCS Relative negative charged SA (SAMNEG * RNCG) [Zefirov’s PC] | Electrostatic descriptors |
5 | Max net atomic charge | Quantum descriptors |
