## To generate molecular descriptor for 24 chemicals
1. We used "alvaDesc (Affinity Science)" software to generate 5,666 descriptors including 3D molecular descriptors.
2. To generate 3D molecular descriptors, 20 chemicals (without Cisplatin, CyclosporinA, Digoxin, Gentamicin) were obtained by PubChem DB (https://pubchem.ncbi.nlm.nih.gov/) 3D Conformer data.
3. Because 4 chemicals (Cisplatin, CyclosporinA, Digoxin, Gentamicin) could not be obtained 3D molecular descriptors from PubChem DB, we got 3D molecular descriptors using CORINA Classic(https://www.mn-am.com/online_demos/corina_demo) to convert SMILES to 3D molecular descriptors.
4. Input all molecular descriptors to alvaDesc software.