Biomolecular Modeling Database

Database	Description/type	Num. Compounds	Processed entries
MassBank	Small molecules	43595	compressed file (tar.gz)
Maybridge	Ro3 Diversity Fragment Library	964	compressed file (tar.gz)
Selleckchem	Anti-Cancer Compound Library	914	compressed file (tar.gz)
Selleckchem	Anti-Diabetic Compound Library	33	compressed file (tar.gz)
Selleckchem	Cambridge Cancer Compound List	264	compressed file (tar.gz)
Selleckchem	FDA Drug List	1443	compressed file (tar.gz)
Selleckchem	MAPK Inhibitor Library	61	compressed file (tar.gz)
Selleckchem	Natural Product Library	172	compressed file (tar.gz)
UNPD	Natural Product Library	229259	compressed file (tar.gz)
StreptomeDB	Natural Product Library	2823	compressed file (tar.gz)
NCI	AIDS Antiviral Screen Data	43200	compressed file (tar.gz)
NCI	Approved Oncology Drugs Set VIII	91	compressed file (tar.gz)
NCI	Diversity Set V	1593	compressed file (tar.gz)
NCI	Mechanistic Set III	804	compressed file (tar.gz)
NCI	Natural Products Set IV	419	compressed file (tar.gz)
Chiral_Drug	Drugs	50	compressed file (tar.gz)
HMDB	Small molecules	46562	compressed file (tar.gz)
NCATS	MIPE-Drugs	400	compressed file (tar.gz)
PDB	RCSB wwPDB Ligand Expo	26450	compressed file (tar.gz)
BMRB	Metabolites	1067	compressed file (tar.gz)
Total		400164

Database	Description/type	Num. Compounds	Processed entries
BMRB	Metabolites	1067
Chiral drug	Drugs	50
MassBank	Small molecules	43595
Maybridge	Ro3 Diversity Fragment Library	964
NCATS	MIPE	400
NCI	Natural Products Set IV	419
NCI	AIDS Antiviral Screen Data	43200
NCI	Diversity Set V	1593
NCI	Approved Oncology Drugs Set VIII	91
NCI	Mechanistic Set III	804
PDB	Ligand Expo	26450
Selleckchem	Natural product library	172
Selleckchem	Antidiabetic compound library	33
Selleckchem	Cambridge cancer compound list	264
Selleckchem	MAPK inhibitor library	61
Selleckchem	Anti cancer compound library	914
Selleckchem	FDA Drug list	1443
StreptomeDB	Natural product	2823
Universal Natural Product Database	Natural product	229,260
Total		353,603

BMRB: Metabolites from Biological Magnetic Resonance Database.
Processed data entries:

Maybridge: The Maybridge Ro3 Diversity Fragment Library (the core set of 1000 molecular fragments).
Processed data entires:

National Cancer Institute (NCI) compound sets:
- Diversity Set V:
- Mechanistic Set III:
- Approved Oncology Drugs Set VIII:
- Natural Products Set IV:

SelleckChem screening libraries:
- Anti-cancer Compound Library:
- Anti-diabetic Compound Library:
- Cambridge Cancer Compound Library:
- FDA-approved Drug Library:
- MAPK Inhibitor Library:
- Natural Product Library:

Disclaimer:

BMOD is available to the public as a web-service via our web server. This work is copyrighted under the terms of GPL. The data entries are provided on an "as is" basis without warranty of any kind, either expressed or implied. Any usage of BMOD data entries, or modification and application of the data are free for academic use when BMOD publications are cited.
The chemical compounds archived in this database are aggregated from several different databases and have been processed with different software packages. For appropriate citation of the data entries please check the PDF description files provided for every entry.
The majority of the aggregated compounds are provided in 2D structure and with implicit hydrogen atoms. We utilized the Open Babel (The Open Source Chemistry Toolbox) software package to add explicit hydrogen atoms and to generate 3D structure of the compounds; please comply with the Open Babel license agreements.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).