NAOMInova Datasets

Precompiled NAOMInova databases can be downloaded using the links below. The database of PDBbind structures was dedicated to analyzing carbonyl interaction patterns. The second database comprises 408 carbonic anhydrase structures. This database was used as a basis to analyze the interactions of carbonic anhydrase with its ligands and generate ideas to extend ligands. Please note that these databases are in a proprietary file format for use with the NAOMInova software.

PDBbind version 2015, general set (approx. 22 GB) [1]

Carbonic anhydrase, 408 structures (approx. 75 MB) [2]

[1] Liu, Z.; Li, Y.; Han, L.; Li, J.; Liu, J.; Zhao, Z.; Nie, W.; Liu, Y.; Wang, R. PDB-wide collection of binding data: current status of the PDBbind database. Bioinformatics 2015, 31 (3), 405-412. DOI: https://doi.org/10.1093/bioinformatics/btu626
[2] Bietz, S.; Rarey, M. SIENA: Efficient Compilation of Selective Protein Binding Site Ensembles. J Chem Inf Model 2016, 56 (1), 248-259. DOI: https://doi.org/10.1021/acs.jcim.5b00588