Skip to main content

Table 2 Web applications and databases that use Open Babel

From: Open Babel: An open chemical toolbox

Name Description Reference Web page
ChemDB Database of small molecules [91]
Cheméo Chemical structure and property search engine Céondo Ltd
ChemMine Tools Web application for analysing and clustering small molecules [92]
eMolecules Chemical vendor search engine
FragmentStore Database for comparison of fragments found in metabolites, drugs and toxic compounds [93]
Frog2 FRee Online druG 3D conformation generation [94]
hBar Lab Web application providing on-demand access to computer-aided chemistry hBar Solutions ApS
IUPHAR-DB Database of human drug targets and their ligands [95]
OpenCDLig Web application for sharing resources about cyclodextrin/ligand complexes [96]
PSMDB Protein - Small-Molecule Database [97]
SambVca Web application for calculation of buried volume of organometallic ligands [98]
ScafBank Database of molecular scaffolds [99]
SMARTCyp Web application for prediction of sites of cytochrome P450 mediated metabolism [100]
sMol Explorer Web application for exploring small-molecule datasets [101]
SuperImposé Web application for structural similarity between ligands, binding sites or proteins [102]
SuperToxic Database of toxic compounds [103]
SuperSite Detailed information on, and comparisons of, protein-ligand binding sites [104]
SuperSweet Database of natural and artificial sweeteners [105]
STITCH2 Chemical-protein interactions [106]
VCCLAB Virtual Computational Chemistry Laboratory [107]
wwLigCSRre Web application that performs ligand-based screening using 3D similarity [108]