Skip to main content

Advertisement

Springer Nature is making SARS-CoV-2 and COVID-19 research free. View research | View latest news | Sign up for updates

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] http://cdb.ics.uci.edu/
Cheméo Chemical structure and property search engine Céondo Ltd http://www.chemeo.com/
ChemMine Tools Web application for analysing and clustering small molecules [92] http://chemmine.ucr.edu/
eMolecules Chemical vendor search engine eMolecules.com http://emolecules.com/
FragmentStore Database for comparison of fragments found in metabolites, drugs and toxic compounds [93] http://bioinf-applied.charite.de/fragment_store/
Frog2 FRee Online druG 3D conformation generation [94] http://bioserv.rpbs.univ-paris-diderot.fr/cgi-bin/Frog2
hBar Lab Web application providing on-demand access to computer-aided chemistry hBar Solutions ApS https://www.hbar-lab.com/
IUPHAR-DB Database of human drug targets and their ligands [95] http://www.iuphar-db.org/
OpenCDLig Web application for sharing resources about cyclodextrin/ligand complexes [96] https://kdd.di.unito.it/casmedchem/
PSMDB Protein - Small-Molecule Database [97] http://compbio.cs.toronto.edu/psmdb/
SambVca Web application for calculation of buried volume of organometallic ligands [98] https://www.molnac.unisa.it/OMtools/sambvca.php
ScafBank Database of molecular scaffolds [99] http://202.127.30.184:8080/scafbank.html
SMARTCyp Web application for prediction of sites of cytochrome P450 mediated metabolism [100] http://www.farma.ku.dk/smartcyp/
sMol Explorer Web application for exploring small-molecule datasets [101] http://www3a.biotec.or.th/isl/index.php/smol-explorer
SuperImposé Web application for structural similarity between ligands, binding sites or proteins [102] http://farnsworth.charite.de/superimpose-web/
SuperToxic Database of toxic compounds [103] http://bioinformatics.charite.de/supertoxic/
SuperSite Detailed information on, and comparisons of, protein-ligand binding sites [104] http://bioinf-tomcat.charite.de/supersite/
SuperSweet Database of natural and artificial sweeteners [105] http://bioinf-applied.charite.de/sweet/
STITCH2 Chemical-protein interactions [106] http://stitch.embl.de/
VCCLAB Virtual Computational Chemistry Laboratory [107] http://www.vcclab.org/
wwLigCSRre Web application that performs ligand-based screening using 3D similarity [108] http://bioserv.rpbs.univ-paris-diderot.fr/Help/wwLigCSRre.html