3-D structures of drug-like molecules
3D structures were generated using concord from the distributed 2D files.
The 3D libraries are located on polaris under /mnt/apps3/lib/3d_structures.
The original 2D data and the concord logfiles are under /mnt/apps3/lib/3d_structures/original_2D
The databases currently available are:
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- NCI 250,251 registered compounds.
These are compounds screened by the National Cancer Institute (NCI).
These are not commercially available compounds, but the CAS number is
included with the structure. Information in the 3D-sd file also contains Rule-of-5 data for the compounds.
- For more information, see the
NCI database webpage.
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- Maybridge 55,618 registered compounds. Maybridge Chemical Company
The Maybridge database is built from the compounds available from the
Maybridge Chemical Company.
-
See the
Maybridge webpage.
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- LeadQuest 80,000 registered compounds. Tripos Receptor Research
Drug-like compounds with predetermined characteristics, guaranteed purity
and identity and of known synthetic feasibility.
- IMPORTANT
Though the compounds in this Leadquest library can be purchased, their structures can NOT be published.
Contact me at
jerome@scs.uiuc.edu to obtain the structure for this database.
-
See additional informations about the LeadQuest page
