The following molecules were used as decoy in VEGFR2 of the DEKOIS 2.0 [1] and were used to test MolToPDBQTBlock and MolFromPDBQTBlock function in the watvina/rdkit2pdbqt.py[2].
- ZINC20533791
- ZINC22579716
- ZINC08441965
![ZINC20533791](https://github.com/gkxiao/pdbqt_sample/raw/main/ZINC20533791.png)
ZINC ID: 20533791
SMILES: [H]/N=C1/SC(C(=O)Nc2ccc(C(=O)[O-])cc2)CC(=O)N1/N=C/c1c[nH]c2ccccc12
![ZINC22579716](https://github.com/gkxiao/pdbqt_sample/raw/main/ZINC22579716.png)
ZINC ID: 22579716
SMILES: Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CC[NH+]5CCCC5C4)c(Cl)c3N2)cc1
![ZINC22579716](https://github.com/gkxiao/pdbqt_sample/raw/main/ZINC08441965.png)
ZINC ID: 08441965
SMILES: [H]/N=C1\C(C#N)C2=CC[NH+](Cc3ccccc3)CC2C(c2ccc(OC)c3ccccc23)C1(C#N)C#N
python docking.py
(1) Bauer, M. R.; Ibrahim, T. M.; Vogel, S. M.; Boeckler, F. M. Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 โ A Public Library of Challenging Docking Benchmark Sets. J. Chem. Inf. Model. 2013, 53 (6), 1447โ1462. https://doi.org/10.1021/ci400115b.