Popular Cheminformatics Dataset Descriptors in ROMS format
(Label,Descriptors,Response, in CSV format)


All files originally from /archive/labelled/ on the Breneman DataServer
Re-minimized curated structures with MMFF94x in MOE 2008_10 to a default RMS energy of 0.001


A Guide To This Page:

Each link will take you to a particular descriptor set of a particular dataset.

*.moe2d.year_month.ff are: Molecular Operating Environment 2-D descriptors from that particular version of MOE. 
*.moei3d.year_month.ff are: Molecular Operating Environment 3-D descriptors from that particular version of MOE.

Note: Semi-empirical descriptors are excluded from these datasets due to their time-intensive and failure-prone nature with large molecules.
This means there are no AM1,MNDO,and PM3 i3d energy descriptors in these datasets.

*.ra2d.ff are: RECON 2-D autocorrelated descriptors. Link
*.ra3d.ff are: RECON 3-D autocorrelated descriptors. Link
*.tae.ff are: TAE/RECON descriptors. Link
*.usr.ff are: Ultrafast Shape Recognition descriptors, as defined by by Ballester and Richards, implemented by our group. Link


To save to your computer, right-click on the link and "Save As..." to the location of your choice.

ACE Dataset
Sutherland, J. J.; O’Brien L. A. . et al. A Comparison of Methods for Modeling Quantitative Structure-Activity Relationships. J. Med. Chem.  2004, 47, 5541-5554.

ace.moe2d.2004_03.ff ace.moe2d.2005_06.ff ace.moe2d.2006_08.ff ace.moe2d.2007_09.ff ace.moe2d.2008_10.ff
ace.moei3d.2004_03.ff ace.moei3d.2005_06.ff ace.moei3d.2006_08.ff ace.moei3d.2007_09.ff ace.moei3d.2008_10.ff
ace.ra2d.ff ace.ra3d.ff ace.tae.ff ace.usr.ff

AChE Dataset
Cho, J. S.; Garsia, M. L. S; Bier J.; Tropsha, A. Structure-Based Alignment and Comparative Molecular Field Analysis of Acetylcholinesterase Inhibitors J. Med. Chem. 1996, 39, 5064-5071.

ache.moe2d.2004_03.ff ache.moe2d.2005_06.ff ache.moe2d.2006_08.ff ache.moe2d.2007_09.ff ache.moe2d.2008_10.ff
ache.moei3d.2004_03.ff ache.moei3d.2005_06.ff ache.moei3d.2006_08.ff ache.moei3d.2007_09.ff ache.moei3d.2008_10.ff
ache.ra2d.ff ache.ra3d.ff ache.tae.ff ache.usr.ff


Artemisinin Analogs Dataset
Guha, R.; Jurs, P.  Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues.  J. Chem. Inf. Comput. Sci. 2004, 44, 1440-1449.

arteminsin.moe2d.2004_03.ff arteminsin.moe2d.2005_06.ff arteminsin.moe2d.2006_08.ff arteminsin.moe2d.2007_09.ff arteminsin.moe2d.2008_10.ff
arteminsin.moei3d.2004_03.ff arteminsin.moei3d.2005_06.ff arteminsin.moei3d.2006_08.ff arteminsin.moei3d.2007_09.ff arteminsin.moei3d.2008_10.ff
arteminsin.ra2d.ff arteminsin.ra3d.ff arteminsin.tae.ff arteminsin.usr.ff

Boiling Point Dataset
Hall, L. H.; Story, C. T.  Boiling Point and Critical Temperature of a Heterogeneous Data Set:  QSAR with Atom Type Electrotopological State Indices Using Artificial Neural Networks.  J. Chem. Inf. Comput. Sci., 1996, 36 (5), pp 1004–1014.

bp.moe2d.2004_03.ff bp.moe2d.2005_06.ff bp.moe2d.2006_08.ff bp.moe2d.2007_09.ff bp.moe2d.2008_10.ff
bp.moei3d.2004_03.ff bp.moei3d.2005_06.ff bp.moei3d.2006_08.ff bp.moei3d.2007_09.ff bp.moei3d.2008_10.ff
bp.ra2d.ff bp.ra3d.ff bp.tae.ff bp.usr.ff

Lombardo Dataset (Blood/Brain Barrier)
Lombardo, F.; Blake, F. J.; Curatolo, W. J. Computation of Brain-Blood Partitioning of Organic Solutes via Free Energy
Calculations. J. Med. Chem. 1996, 39, 4750-4755.

lombardo.moe2d.2004_03.ff lombardo.moe2d.2005_06.ff lombardo.moe2d.2006_08.ff lombardo.moe2d.2007_09.ff lombardo.moe2d.2008_10.ff
lombardo.moei3d.2004_03.ff lombardo.moei3d.2005_06.ff lombardo.moei3d.2006_08.ff lombardo.moei3d.2007_09.ff lombardo.moei3d.2008_10.ff
lombardo.ra2d.ff lombardo.ra3d.ff lombardo.tae.ff lombardo.usr.ff

HIV Reverse Transcriptase Dataset
Garg, R.; Gupta, S. P.; Gao, H.; Babu, M. S.; Debnath A. K.; Hansch, C. Comparative Quantitative Structure-Activity Relationship Studies on Anti-HIV
Drugs. Chem. Rev. 1999, 99, 3525-3601.

hivrt.moe2d.2004_03.ff hivrt.moe2d.2005_06.ff hivrt.moe2d.2006_08.ff hivrt.moe2d.2007_09.ff hivrt.moe2d.2008_10.ff
hivrt.moei3d.2004_03.ff hivrt.moei3d.2005_06.ff hivrt.moei3d.2006_08.ff hivrt.moei3d.2007_09.ff hivrt.moei3d.2008_10.ff
hivrt.ra2d.ff hivrt.ra3d.ff hivrt.tae.ff hivrt.usr.ff


Michael Krein      Breneman Group      RPI      2009