The newest release of 3DMET


Release 2.1

3DMET Release 2.1 with 8581 entries is opened to access on Feb. 6, 2012.

As the same as Release 2.0, confirmed 3D structures developed from KEGG COMPOUND were recorded.

Since this release, manual curation was introduced. Manually curated structures are shown as the description, "Manual correction" and "Curated by XX" in Three-dimensionalizing operation columns.

Release 2.0

3DMET Release 2.0 is opened to access on Aug.1, 2008.
  • In the release 2.0, searchable descriptors are renewal, i.e., InChI, canonical SMILES, MOE Quasar-descriptors, etc.
  • Confirmed 3D structures were recorded. The information is shown in the three- dimensionalized operation columns such as 3D converter and confirming method.
  • The entry numbers are 5920 in the release 2.0. However, some entries in the release 1 were deleted because of the evaluation as non-natural compounds.
After releasing 3DMET Release 2.0, some parts of this system were changed.
  • A list of all entries were added as a documents.
  • SMILES strings can be input by using JME editor in the search molecule page.
  • Substructure search in the search molecule section and the documents were added.
For the deteil information, please refer the documents section.