Web Content Display Web Content Display

Datasets (which are, in contrast to other dataset lists, available in a structural format)
This list will be expanded continuously. Please don't hesitate to make published datasets publicly available here.

Currently available: 44 Datasets
Note: The Briem/Lessel and Hert/Willett Dataset are only available as MDDR ID's due to license reasons. Please contact MDL for further information on the database. The datasets have nonethless been included here because they are standard datasets for similarity searching. - Andreas
 

 

Binary (active/inactive) datasets top

NameActivity/PropertyReferenceDataset/LinkoutTrust LevelComment
Fontaine Factor Xa Data Set290+145 (Training/Test Set) Factor Xa Inhibitors used for binary classification (<10nM and >1microM), but real-valued Ki values are also given in the fileFabien Fontaine, Manuel Pastor, Ismael Zamora, and Ferran Sanz. Anchor-GRIND: Filling the Gap between Standard 3D QSAR and the GRid-INdependent Descriptors. J. Med. Chem. 2005 48 (7), 2687 - 2694 - linkoutDatasetHigh - Original Author DataDatasets in SD and SMILES Format with binary classification (<1nM/>10microM Ki) and real-valued Ki data
Jorisson/Gilson Data Set50 CDK2 Inhibitors
50 COX2 Inhibitors
50 FXa Inhibitors
50 PDE5 Inhibitors
50 A1A Antagonists
Plus Decoy Structures
Robert N. Jorissen and Michael K. Gilson. Virtual Screening of Molecular Databases Using a Support Vector Machine. J. Chem. Inf. Model. 2005 45 (3), 549 -561 - linkoutDatasetHigh - Original Author DataDatasets in SD Format; please read readme.txt. Courtesy of Robert N. Jorissen and Michael K. Gilson.
Briem/Lessel Data Set49 5HT3 Ligands
40 ACE Inhibitors
111 HMG-CoA Inhibitors
134 PAF Antagonists
49 TXA2 Antagonists
574 "Inactives" (other activities)
Hans Briem and Uta F Lessel, Perspect Drug Discov. Des. 2000 (20), 231-244. - linkoutDatasetHigh - Original Author DataCourtesy of Uta Lessel
MDDR ID's only due to license agreement - needs MDDR database for retrieval of structures
Hert/Willett Data Set752 5HT3 Antagonists
827 5HT1A Agonists
359 5HT Reuptake Inhibitors
395 D2 Antagonists
1130 Renin Inhibitors
943 Angiotensin AT1 Antagonists
803 Thrombin Inhbitors
1246 Substance P Inhibitors
750 HIV Protease Inhibitors
636 Cyclooxygenase Inhibitors
452 Protein Kinase C Inhibitors
Total Size: 102,535 Compounds
Jerome Hert, Peter Willett, David J Wilton, Pierre Acklin, Kamal Azzaoui, Edgar Jacoby and Ansgar Schuffenhauer. Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures, J Chem Inf Comp Sci 2004, 44, 1177 - 1185. - linkoutDatasetHigh - Original Author DataCourtesy of Jerome Hert and Peter Willett
MDDR ID's only due to license agreement - needs MDDR database for retrieval of structures
Jacobsson Data Set146 ER alpha ligands
54 AChE ligands
60 MMP-3 ligands
129 Factor Xa ligands
Micael Jacobsson, Per Lidén, Eva Stjernschantz, Henrik Boström and Ulf Norinder, J. Med. Chem., 2003, 46, 5781-5789. - linkouthttp://www.compumine.com/ research/scoring.htmlHigh - Original Author Data-
Stahl Data Set128 COX2 Inhibitors
55 Estrogen Receptor Ligands
43 Gelastinase A and General MMP Ligands
17 Neuraminidase Inhibitors
25 p38 MAP Kinase Inhibitors
67 Thrombin Inhibitors
Stahl M and Rarey M. 2001. J. Med. Chem. 44, 1035-1042. - linkoutDataset (SMILES)High - Original Author DataCourtesy of Martin Stahl - negative dataset available upon request

 

QSAR datasets top

NameActivity/PropertyReferenceDataset/LinkoutTrust LevelComment
Guha PDGFR Inhibitors dataset79 Compounds with activity dataR. Guha and P. Jurs. The Development of Linear, Ensemble and Non-linear Models for the Prediction and Interpretation of the Biological Activity of a Set of PDGFR Inhibitors. J. Chem. Inf. Comput. Sci. 2004, 44 (6), 2179-2189. - linkoutDataset
(Please right click/save if you can open TGZ files directly)
High - Original Author DataTarball contains descriptors in desc.pickle.plasma, activities in plasma.depv and a directory hin/ containing 79 structures in Hyperchem HIN format. Courtesy of R. Guha.
Guha Artemisinin QSAR dataset179 Compounds with activity dataR. Guha and P. Jurs. The Development of QSAR Models To Predict and Interpret the Biological Activity of Artemisinin Analogues. J. Chem. Inf. Comput. Sci. 2004 (44), 1440-1449. - linkoutDatasetHigh - Original Author DataMOL format with activity data in separate text file. Courtesy of R. Guha.
Patterson Neighbourhood Behaviour Data Sets20 QSAR datasets from David Patterson's Neighbourhood Behaviour Paper with nM activity dataDavid E Patterson, Richard D Cramer, Allan M Ferguson, Robert D Clark, Laurence W Weinberger. Neighbourhood Behaviour: A Useful Concept for Validation of "Molecular Diversity" Descriptors. J. Med. Chem. 1996 (39) 3049 - 3059. - linkoutDatasetHigh - Original Author DataSD format with activity data. Courtesy of David Patterson.
Sutherland Data Set405 Benzodiazepine Receptor Ligands / IC50
467 Cox2 Inhibitors / IC50
756 DHFR inhibitors (of P. carinii DHFR) with IC50
616 nonredundant ER ligands from National Toxicology Program of the NIH with binding affinities relative to beta-estradiol
393 ER ligands selected from literature (see reference for details) with binding affinities relative to beta-estradiol
Jeffrey J. Sutherland, Lee A. O'Brien, and Donald F. Weaver. Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships. J. Chem. Inf. Comput. Sci. 2003 (43) 1906 - 1915. - linkouthttp://pubs3.acs.org/ acs/journals/supporting_information.page? in_manuscript=ci034143rHigh - Original Author Data-
Steroid Data Set31 Steroids with Corticosteroid Binding Globulin (CBG) receptor affinityE.A. Coats, Perspect. Drug Discov. Des., 1998, 3, 199-213. - linkoutwww2.chemie.uni-erlangen.de/services/steroids/High - Original Author Data (Corrected Structures!)-
Benzodiazepine Data Set245 Benzodiazepine receptor ligands with no common substructureF.R.Burden, M.G.Ford, D.C.Whitley and D.A.Winkler, J.Chem.Inf.Comp.Sci., 2000, 40, 1423-1430. - linkouthttp://michem.disat.unimib.it/chm/download/datasets.htm#benzoHigh - Original Author Data-
Muscarinic Data Set162 Muscarinic M1 receptor ligands with no common substructureB.S.Orlek, F.E.Blaney, F.Brown, M.S.G.Clark, M.S.Hadley, J.Hatcher, G.J. Riley, H.E.Rosenberg, H.J.Wadsworth and P.Wyman, J.Med.Chem., 1991, 34, 2726-2735. - linkouthttp://michem.disat.unimib.it/chm/download/datasets.htm#muscHigh - Original Author Data-
Dopamine D2 Data Set26 Dopamine D2 receptor agonists-http://www.qsar.org/resource/ datasets/martin2.htmHigh - Original Author Data-
Bohm Serin Protease Inhibitor Data SetInhibitors of Thrombin/ Trypsin/ Factor Xa with activity data, Training set (72 Compounds), Test Set (16 Compounds)M. Bohm, J. Sturzebecher, G. Klebe, J. Med. Chem., 1999, 42, 458 - 477. - linkoutDataset (MOL/SDF)Low - Check Before UseDrawn Manually - Please Check for Errors Before Use
Benzodiazepine Inverse Agonist Data Set37 beta-Carbolenes, Pyridodiindoles and CGS compounds binding to Benzodiazepine Inverse Agonist SiteB. D. Silverman and Daniel. E. Platt, J. Med. Chem. 1996, 39, 2129-2140 - linkoutDataset (SD File)Low - Check Before UseDrawn Manually - Please Check for Errors Before Use
4 QSAR Data SetsInhibitors of ACE, GPB, THER, THRJ.J. Sutherland, L.A. O'Brien and D. F. Weaver, J. Med. Chem. 2004, 47, 5541 - 5554 - linkouthttp://pubs3.acs.org/ acs/journals/supporting_information.page? in_manuscript=jm0497141High - Original Author DataOriginal Information Supplied by Authors 

 

QSPR datasets top

NameActivity/PropertyReferenceDataset/LinkoutTrust LevelComment

Karthikeyan Melting Point Dataset
Melting Points for 4173 Training Set Molecules and 277 Test Set Compounds (Drug-Like)Karthikeyan, M.; Glen, R.C.; Bender, A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-590. - linkoutDataset (7MB; Excel File with Structures in SMILES Format, Melting Points and MOE 2D and 3D Descriptors)High - Original Author Data 
Bergstrom Melting Point DatasetMelting Point Data for 185 Training Set and 92 Test Set Compounds (Drug-Like)Bergstrom, C. A. S.; Norinder, U.; Luthman, K.; Artursson, P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1185. - linkoutDatasetHigh - Original Author Data 
Huuskonen Data SetAequeous Solubility Data for
Training Set (1033 Compounds)
Test Set 1 (258 Compounds)
Test Set 2 (21 Compounds)
Jarmo Huuskonen, J. Chem. Inf. Comput. Sci., 2000, 40, 773-777. - linkoutDataset (SMILES)High - Original Author DataPlease acknowledge Jarmo Huuskonen in publications
Solubility Data SetAequeous Solubility Data for 1144 low molecular weight compoundsJohn S. Delaney, J. Chem. Inf. Comput. Sci., 2004, 44, 1000 - 1005. - linkouthttp://pubs.acs.org/ subscribe/journals/jcisd8/suppinfo/ ci034243x/ci034243xsi20040112_053635.txtHigh - Original Author Data. But some problems encountered (see right column!)Structures in SMILES format with solubility in M/L - some structures with solubility 1E-10 have < (smaller than) sign missing!

 

Toxicity datasets top

NameActivity/PropertyReferenceDataset/LinkoutTrust LevelComment

Amicbase 300 Dataset
300 Structures with Mouse oral/ip LD50 Datahttp://www.informatics.indiana.edu/ djwild/datasets/index.htmlAccess StructuresHigh - Original Author DataSD format with activity data in SD tags

Benigni/Vari Carcinogenicity Dataset
774 Structures with Mouse/Rat Carconogenicity (TD50) Datahttp://progetti.iss.it/ binary/ampp/cont/ Presentation.1105610472.pdfAccess StructuresHigh - Original Author DataSMILES and SD format, carcinogenicity data in Excel file
Bursi Mutagenicity Dataset4337 Compounds with Mutagenicity (AMES) ClassificationKazius, J.; McGuire, R.; Bursi, R. Derivation and Validation of Toxicophores for Mutagenicity Prediction. J. Med. Chem. 2005, 48(1), 312-320 - linkoutAccess StructuresHigh - Original Author DataSD format plus binary classification
ACD DSSTox Databases11 Datasets in total:
  • EPA Water Disinfection by-Products with Carcinogenicity Estimates (DBCAN)
  • Fathead minnow Acute Toxicity Database
  • Fathead minnow Acute Toxicity database - Defined Parent structures only
  • CPDB Summary Table - Dogs
  • CPDB (Carcinogenic Potency Database) Summary Table - Hamsters
  • CPDB Summary Table - Non-Human Primates
  • CPDB Summary Table - Rats and Mice
  • CPDB Summary Table - Rats and Mice - Defined Organic Structures Only
  • CPDB Summary Table - Rats and Mice - Defined Organic Structures Only
  • NCTRER (National Center for Toxicological Research Estrogen Receptor Binding Database) Defined Organic Parent 3D Structures
  • NCTRER_ Defined Organic Parent Structures
  • NCTRER_ Defined Organic Parent Structures
Various - see dataset page herehttp://www.acdlabs.com/ download/db/weblibdb.htmlHigh - Original DataSD and CFD (Chem Folder) Format
Helma CPDB Mutagenicity Subset684 compounds with mutagenicity data - "cleaned" subset of CPDBChristoph Helma, Tobias Cramer, Stefan Kramer, Luc De Raedt. J. Chem. Inf. Comput. Sci. 2004 (ASAP Article) - linkouthttp://pubs3.acs.org/acs/
journals/supporting_information.page?
in_manuscript=ci034254q
High - Original Author DataSMILES Format plus activity data
National Toxicology Program Dataset503 Structures with carcinogenicity data for male/female mouse and male/female ratSee the web site of the National Toxicology Program (link) for further detailshttp://www.predictive-toxicology.org/data/ntp/High - Original DataData in SMILES format + Activity in txt format
FDA's Carcinogenicity Studies with Rats and Mice281 SMILES structures with carcinogenicity data for male/female rat and male/female mouseJoseph F. Contrera, Abigail C. Jacobs and Joseph J. DeGeorge, Regulatory Toxicology and Pharmacology 1997, 25(2), 130-145 - linkouthttp://www.predictive-toxicology.org/data/fda/High - Original DataData in SMILES format + Activity in txt format
Carcinogenic Potency Database (CPDB)1451 chemicals with results from chronic, long-term animal cancer testsVarious - see http://potency.berkeley.edu/ listofpubs.topic.html for detailshttp://potency.berkeley.edu/ cpdb.htmlHigh - Original DataData in SMILES format + Lots of additional information
Fathead Minnow Acute Toxicity Dataset617 acute LC50 values and 225 associated behavioral assessments, 72 joint toxic action experiments with the fathead minnowRussom, C.L., S.P. Bradbury, S.J. Broderius, D.E. Hammermeister and R.A. Drummond. Predicting modes of action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas). Environmental Toxicology and Chemistryi, 1997, 16(5): 948-967. - linkouthttp://www.epa.gov/med/ Prods_Pubs/fathead_minnow.htmHigh - Original DataData in SMILES format + Activities
hERG Data SetCompounds with HERG K+ channel blocking activity, Training Set (31 Compounds) and Test Set (6 Compounds). Cavalli, E. Poluzzi, F. De Ponti, M. Recanatini, J. Med. Chem. 2002 (45) 2844-2853. - linkoutDataset (SMILES Format)Low - Please CheckDrawn Manually - Please Check for Errors Before Use
Tox/Mutagenicity Data Set278 Substituted Benzenes with acute Toxicity Data
1863 Compounds with Mutagenicity Data
8885 Compounds from the NCI Yeast Anticancer Drug Screen data set
NCI AntiHIV Drug Screen data set
Jun Feng et al, J. Chem. Inf Comput. Sci., 2003 (43) 1463-1470. linkouthttp://www.niss.org/ publications.htmlHigh - Original Data-
Developmental Toxicity Data Set175 chemicals with indications of developmental toxicity (without regard to type of effect) in several species (4 classes)F.R. Jelovsek, D.R. Mattison, D.R. and J.J. Chen, Obset. Gynecol. 74, 624-636. linkouthttp://ecb.jrc.it/cgi-bin/
reframer.pl?A=ECB&B=
/DOCUMENTS/QSAR/QSAR_DATASETS/
High - Original Data-
Endocrine Disruptor Data Set106 chemicals with endocrine disrupting potential in 4 classeslinkouthttp://ecb.jrc.it/cgi-bin/
reframer.pl?A=ECB&B=
/DOCUMENTS/QSAR/QSAR_DATASETS/
>
High - Original Data-

 

Metabolism datasets top

NameActivity/PropertyReferenceDataset/LinkoutTrust LevelComment
Cytochrome P450 DatasetDiverse set of 13 azole antifungal compounds with Cytochrome P450-14alphaDM inhibition constantsTanaji T. Talele and Vithal M. Kulkarni, J. Chem. Inf. Comput. Sci. 1999 (39) 204-210. - linkoutDataset (SD Files)Low - Please CheckDrawn Manually - Please Check for Errors Before Use

 

Permeability datasets top

NameActivity/PropertyReferenceDataset/LinkoutTrust LevelComment

Li Blood-Brain-Barrier Penetration Set
415 molecules with Binary Blood-Brain-Barrier Penetration Data (Penetrating/Non-Penetrating) with ReferencesHu Li, Chun Wei Yap, Choong Yong Ung, Ying Xue, Zhi Wei Cao and Yu Zong Chen, J. Chem. Inf. Model. 2005 (ASAP Article) - linkoutDownload DatasetHigh - Original Author Data415 Structures in SMILES Format With Binary Penetration Classification (p/n) and References
Hou Caco-2 Data Set110 Structurally Diverse Molecules (77+23) with Caco-2 Permeability DataT. J. Hou, W. Zhang, K. Xia, X. B. Qiao, and X. J. Xu, J. Chem. Inf. Comput. Sci. (ASAP Article) - linkouthttp://pubs3.acs.org/ acs/journals/ supporting_information.page? in_manuscript=ci049884mHigh - Original Author Data-
Ekins Caco-2 Data Set28 Inhibitors of Rhinovirus Replication with Caco-2 Permeability DataSean Ekins, Gregory L. Durst, Robert E. Stratford, David A. Thorner, Richard Lewis, Richard J. Loncharich, and James H. Wikel, J. Chem. Inf. Comput. Sci 2001 (41) 1578 - 1586. - linkoutDataset (SD File)Low - Please CheckDrawn Manually - Please Check for Errors Before Use
Blood-Brain-Barrier Data SetBlood-Brain-Barrier Penetration Data for Training Set (57 Compounds) and Test Set (13 Compounds)Ruifeng Liu, Hongmao Sun, and Sung-Sau So, J. Chem. Inf Comput Sci. 2001 (41) 1623 - 1632. - linkoutDatasetLow - Please CheckDrawn Manually - Please Check for Errors Before Use

 

Docking datasets top

NameActivityReferenceDatasetTrust LevelComment
CCDC/Astex data set305 Protein/Ligand complexes with manually assigned protonation statesJ. Willem M. Nissink, Chris Murray, Mike Hartshorn, Marcel L. Verdonk, Jason C. Cole, and Robin Taylor. Proteins 2002 (49) 457 - 471. - linkouthttp://www.ccdc.cam.ac.uk/ products/life_sciences/ validate/astex/High - Original DataExtended version of GOLD data set
GOLD Data Set100+34 Protein/Ligand complexesG. Jones, P. Willett, R. C. Glen, A. R. Leach and R. Taylor, J. Mol. Biol 1997 (267) 727-748. - linkouthttp://www.ccdc.cam.ac.uk/ products/life_sciences/validate/ gold_validation/value.htmlHigh - Original DataOriginal GOLD data set (100 complexes) plus extension (34 complexes)

 

Mechanistic datasets top

NameActivityReferenceDatasetTrust LevelComment
Anti-cancer Agent Mechanism Database122 compounds with anti-cancer activity and reasonably well known mechanism of action against 60 cell linesWeinstein et al., Science, 1992, 258, 447. - linkouthttp://dtp.nci.nih.gov/docs/ cancer/searches/standard_mechanism.htmlHigh - Original Data-

 

Mixed/other datasets top

NameActivity/PropertyReferenceDataset/LinkoutTrust LevelComment
Epoxide-Enantioselectivity Data Set28 Epoxides with associated enatioselectivity ratiosS. Funar-Timofei et Al., J. Chem. Inf. Comput. Sci., 2003, 43, 934-940. - linkoutDatasetLow - Please CheckDrawn Manually - Please Check for Errors Before Use
NCI Data Set32,557 2D structures with cancer test data
42,689 2D structures with AIDS test data
23,031 2D structures with both cancer and AIDS test data
http://dtp.nci.nih.gov/ docs/cancer/cancer_data.htmlhttp://cactus.nci.nih.gov/ ncidb2/download.htmlHigh - Original Data 

 

1.trentu[click]
2.accelrys[click]
3.acdlabs[click]
4.archemcalc[click]
5.biobyte[click]
6.bio-rad[click]
7.cambridgesoft[click]
8.chemaxon[click]
9.chemdbsoft[click]
10.chemsw[click]
11.compudrug[click]
12.cyprotex[click]
13.daylight[click]
14.envirosim[click]
15.genego[click]
16.hydromantis[click]
17.leadscope[click]
18.molcode[click]
19.moldiscovery[click]
20.molecular-networks[click]
21.multicase[click]
22.noraybio[click]
23.prousresearch[click]
24.q-lead[click]
25.rockware[click]
26.schrodinger[click]
27.sciencesoftware[click]
28.scientific-computing[click]
29.simcyp[click]
30.simulations-plus[click]
31.srtcontrol[click]
32.systems-biology[click]
33.terrabase-inc[click]
34.acdlabs[click]
35.cambridgesoft[click]
36.compudrug[click]
37.chemsw[click]
38.ufz[click]
39.caesar-project[click]
40.vega-qsar[click]
41.epa[click]
42.apps[click]
43.lazar[click]
44.aitron[click]
45.ihcp[click]
46.capec[click]
47.umbbd[click]
48.demetra-tox[click]
49.innovativehydraulics[click]
50.bmdrc[click]
51.cefic-lri[click]
52.lhasalimited[click]
53.oasis-lmc[click]
54.organic-chemistry[click]
55.vcclab[click]
56.oasis-lmc[click]
57.fqs[click]

MELTING/FREEZING POINT
 
Freely available
EPI Suite™ (US EPA) - module MPBPWIN v1.43
http://www.epa.gov/oppt/exposure/pubs/episuite.htm/
CommercialChemOffice (CambridgeSoft)
http://www.cambridgesoft.com/ProPred (Technical University of Denmark)
http://www.capec.kt.dtu.dk


BOILING POINT
 
Freely available
EPI Suite™ (US EPA) - module MPBPWIN v1.43
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
SPARC (University of Georgia)
http://archemcalc.com/sparc
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialAdvanced Chemistry Development (ACD) program
http://www.acdlabs.comChemOffice (CambridgeSoft)
http://www.cambridgesoft.comMolecular Modeling Pro
http://www.chemsw.comProPred (Technical University of Denmark)
http://www.capec.kt.dtu.dk


RELATIVE DENSITY
 
Freely available
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialNone found


VAPOUR PRESSURE
 
Freely available
EPI Suite™ (US EPA) - module MPBPWIN v1.43
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
SPARC (University of Georgia)
http://archemcalc.com/sparc
CommercialAdvanced Chemistry Development (ACD) program
http://www.acdlabs.comMolecular Modeling Pro
http://www.chemsw.com


SURFACE TENSION
 
Freely available
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialNone found


WATER SOLUBILITY
 
Freely available
EPI Suite™ (US EPA) - modules WSKOW v1.42 & WATERNT v1.01
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
OSIRIS property explorer
http://www.organic-chemistry.org/prog/peo/
SPARC (University of Georgia)
http://archemcalc.com/sparc
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
VCCLAB (Virtual Computational Chemistry Lab)
http://www.vcclab.org/
CommercialACD/PhysChem Suite (ACD Labs)
http://www.acdlabs.comACD/ADME Suite with AbSolv module (ACD Labs)
http://www.acdlabs.comADMET Predictor and GastroPlus (Simulations Plus Inc.)
http://www.simulations-plus.com/ADMEWORKS including Predictor and ModelBuilder (Fujitsu)
http://www.fqs.pl/ChemDBsoft with MOLPRO Package including SLIPPER (ChemDBsoft)
http://www.chemdbsoft.com/ChemProp (Helmholtz Centre for Environmental Research, UFZ)
http://www.ufz.de/ (a freely available version may be released in 2011)ChemSilico Predictors, i.e. CS LogWS/D/P, CS BBB/PB/HIA (ChemSilico)
DISCOVERY STUDIO including Cerius2 (Accelrys)
iDEA ADME1 (Lion Biosciences)KnowItAll ADME/Tox (Bio-Rad Laboratories)
http://www.bio-rad.com/MetaDrugTM (Genego)
http://www.genego.com/Molecular Modeling Pro (ChemSW)
http://www.chemsw.com/molecularmodeling.htmNorayMet ADME (Noray Bioinformatics)
http://www.noraybio.com/Pipeline Pilot (Accelrys Scitegic)
http://accelrys.com/ProPred (CAPEC)
http://www.capec.kt.dtu.dk/PreADME (Bioinformatics and Molecular Design Research Centre) PreADMET web-based application (BMDRC)
http://www.bmdrc.org/QikProp (Schrödinger)
http://www.schrodinger.com/SArchitect TM Designer program, available from Strand Life Sciences (
http:// www.strandls.com/sarchitect; version 2.5.0)StarDrop (BioFocus DPI)
http://www.scientific-computing.com/VolSurf/VolSurf+ (Molecular Discovery & Tripos)
http://www.moldiscovery.com/


PARTITION COEFFICIENT n-Octanol/Water
 
Freely available
MLR model for Exp LogKow (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
XLogP (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
EPI Suite™ (US EPA) - module KOWWIN v1.68
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
SPARC (US EPA)
http://archemcalc.com/sparc
VCCLAB (Virtual Computational Chemistry Lab)
http://www.vcclab.org/
CommercialACD/ADME Suite with AbSolv module and PhysChem Suite (ACD Labs)
http://www.acdlabs.com/ADMETox/Pallas including MetabolExpert, MEXAlert, pKalc, PrologD, TPSA, RetroMEX, RuleOf5, PrologP, ToxAlert, Cytotoxicity (CompuDrug)
http://www.compudrug.com/ADMET Predictor (Simulations Plus Inc.)
http://www.simulations-plus.com/ADMEWORKS including Predictor and ModelBuilder (Fujitsu)
http://www.fqs.pl/Bio-Loom (BioByte)
http://www.biobyte.com/bb/prod/cqsarad.htmlChemOffice (CambridgeSoft)
http://www.cambridgesoft.com/ChemProp (Helmholtz Centre for Environmental Research, UFZ)
http://www.ufz.de/ClogP (DAYLIGHT)
http://www.daylight.com/ChemDBsoft with MOLPRO Package including SLIPPER (ChemDBsoft)
http://www.chemdbsoft.com/ChemSilico Predictors, i.e. CS LogWS/D/P, CS BBB/PB/HIA (ChemSilico)
http://chemsilico.com/Jchem with Calculator Plugins/Marvin (ChemAxon)
http://www.chemaxon.com/KnowItAll ADME/Tox (Bio-Rad Laboratories)
http://www.bio-rad.com/MetaDrugTM (Genego)
http://www.genego.com/MolCode Toolbox (MolCode)
http://molcode.com/Molecular Modeling Pro (ChemSW)
http://www.chemsw.com/molecularmodeling.htm/NorayMet ADME (Noray Bioinformatics)
http://www.noraybio.com/OSIRIS property explorer
http://www.organic-chemistry.org/prog/peo/Pipeline Pilot (Accelrys Scitegic)
http://accelrys.com/PreADME (Bioinformatics and Molecular Design Research Centre) PreADMET web-based application (BMDRC)
http://www.bmdrc.org/ProPred (CAPEC)
http://www.capec.kt.dtu.dk/TerraQSAR™
http://www.terrabase-inc.com/TSAR (Accelrys)
http://accelrys.com/


FLASH POINT
 
Freely available
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialCODESSA PRO software
http://www.sciencesoftware.com/product.php?productid=377


DISSOCIATION CONSTANT
 
Freely available
pKa (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
EPISUITE (US EPA)
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
SPARC (University of Georgia)
http://archemcalc.com/sparc
VCCLAB (Virtual Computational Chemistry Lab)
http://www.vcclab.org/
CommercialACD/ADME Suite with AbSolv module and PhysChem Suite (ACD Labs)
http://www.acdlabs.com/ADMETox/Pallas including MetabolExpert, MEXAlert, pKalc, PrologD, TPSA, RetroMEX, RuleOf5, PrologP, ToxAlert, Cytotoxicity (CompuDrug)
http://www.compudrug.com/ADMET Predictor and GastroPlus (Simulations Plus Inc.)
http://www.simulations-plus.com/ChemDBsoft with MOLPRO Package including SLIPPER (ChemDBsoft)
http://www.chemdbsoft.com/JAGUAR (Schrödinger)
http://www.schrodinger.com/Jchem with Calculator Plugins (ChemAxon)
http://www.chemaxon.com/KnowItAll ADME/Tox (Bio-Rad Laboratories)
http://www.bio-rad.com/MoKa (Molecular Discovery)
http://www.moldiscovery.com/NorayMet ADME (Noray Bioinformatics)
http://www.noraybio.com/Pipeline Pilot (Accelrys Scitegic)
http://accelrys.com/StarDrop (BioFocus DPI)
http://www.scientific-computing.com/

VISCOSITY
 
Freely available
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialNone found
 



SKIN IRRITATION or SKIN CORROSION
 
Freely available
ToxTree: Skin irritation
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
BfR-DSS (German Federal Institute for Risk Assessment - BfR)
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
It has been implemented within Toxtree
CommercialTOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.htmlTerraQSAR™
http://www.terrabase-inc.com/DEREK (Lhasa Ltd)
https://www.lhasalimited.org/derek_nexus/ACD/Tox Suite (formerly ToxBoxes)
http://www.acdlabs.com/products/pc_admet/tox/tox/


EYE-IRRITATION
 
Freely available
ToxTree: Eye irritation
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
BfR-DSS (German Federal Institute for Risk Assessment - BfR)
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
It has been implemented within Toxtree
CommercialACD/IrritationClementine Version 4.0 (Integral Solutions Ltd)DEREK (Lhasa Ltd)
https://www.lhasalimited.org/derek_nexus/MolCode Toolbox (MolCode)
http://molcode.com/TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html


SKIN SENSITIZATION
 
Freely available
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
CAESAR Project models (CAESAR Consortium)
http://www.caesar-project.eu/
SA for skin sensitization MoA implemented within Toxtree
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
CommercialDEREK (Lhasa Ltd)
https://www.lhasalimited.org/derek_nexus/HazardExpert
http://www.compudrug.com
Addresses generically sensitizationMolCode Toolbox (MolCode)
http://molcode.com/OASIS-TIMES (Laboratory of Mathematical Chemistry, Bourgas University)
http://oasis-lmc.org/?section=software&swid=4TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html


MUTAGENICITY

IN-VITRO GENE MUTATION STUDY IN BACTERIA
 
Freely available
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
CAESAR Project models (CAESAR Consortium)
http://www.caesar-project.eu/
OSIRIS property explorer
http://www.organic-chemistry.org/prog/peo/
Lazar
http://lazar.in-silico.de
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
Toxtree, BB rulebase (JRC)
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
CommercialACD/Tox Suite (formerly ToxBoxes)
http://www.acdlabs.com/products/pc_admet/tox/tox/Bio-Loom (BioByte)
http://www.biobyte.com/bb/prod/cqsarad.htmlMulticase MCASE/MC4PC (MultiCASE Inc)
http://www.multicase.com/DEREK (Lhasa Ltd)
https://www.lhasalimited.org/derek_nexus/HazardExpert
http://www.compudrug.com/MolCode Toolbox (MolCode)
http://molcode.com/OASIS-TIMES (Laboratory of Mathematical Chemistry, Bourgas University)
http://oasis-lmc.org/?section=software&swid=4PASS (Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences)TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html
8.4.2 IN-VITRO CITOGENICITY STUDY IN MAMMALIAN CELLS OR IN-VITRO MICRONUCLEUS STUDY
 
Freely available
OpenTox model created with TUM's J48 model learning web service for Micronucleus Data (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
CommercialDEREK (Lhasa Ltd)
https://www.lhasalimited.org/derek_nexus/MolCode Toolbox (MolCode)
http://molcode.com/


IN-VIVO MUTAGENICITY STUDY
 
Freely available
Toxtree, ToxMic rulebase (JRC)
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
CommercialNone found


ACUTE TOXICITY


ACUTE TOXICITY (by oral route)
 
Freely available
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialACD/Tox Suite (formerly ToxBoxes)
http://www.acdlabs.com/products/pc_admet/tox/tox/ADMET Predictor (Simulations Plus Inc.)
http://www.simulations-plus.com/Multicase MCASE/MC4PC (MultiCASE Inc)
http://www.multicase.com/products/prod01.htmTerraQSAR™
http://www.terrabase-inc.com/TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html
8.5.2 ACUTE TOXICITY (by inhalation)
 
Freely available
None found
CommercialTOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html


REPEATED DOSE TOXICITY
 

SHORT-TERM REPEATED DOSE TOXICITY (28 DAYS)

SUB-CHRONIC TOXICITY STUDY (90 DAYS)

LONG-TERM REPEATED DOSE TOXICITY STUDY (>12 MONTHS)
Freely available
Lazar (human MRTD)
http://lazar.in-silico.de
CommercialADMET Predictor (Simulations Plus Inc.)
http://www.simulations-plus.com/MolCode Toolbox (MolCode)
http://molcode.com/TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html

REPRODUCTIVE TOXICITY
 

SCREENING FOR REPRODUCTIVE/DEVELOPMENTAL TOXICITY (OECD 412 - 422)

PRE-NATAL DEVELOPMENTAL TOXICITY STUDY (OECD 414)
Freely available
IST development testing model (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
OSIRIS property explorer
http://www.organic-chemistry.org/prog/peo/
CAESAR Project models (CAESAR Consortium)
http://www.caesar-project.eu/
CommercialADMET Predictor (Simulations Plus Inc.)
http://www.simulations-plus.com/Bio-Loom (BioByte)
http://www.biobyte.com/bb/prod/cqsarad.htmlDEREK (Lhasa Ltd)
https://www.lhasalimited.org/derek_nexus/HazardExpert
http://www.compudrug.comMulticase MCASE/MC4PC (MultiCASE Inc)
http://www.multicase.com/products/prod01.htmMolCode Toolbox (MolCode)
http://molcode.com/PASS (Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences)TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html


TOXICOKINETICS


ASSESSMENT OF TOXICOKINETIC BEHAVIOR OF THE SUBSTANCE
 
Freely available
SmartCYP: Cytochrome P450-Mediated Drug Metabolism (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
IndusChemFate (Cefic LRI)
http://www.cefic-lri.org/lri-toolbox/induschemfate
PBPK/MEGen (Cefic LRI)
http://www.cefic-lri.org/lri-toolbox/megen
CommercialACD/ADME Suite with AbSolv module (ACD Labs)
http://www.acdlabs.comAccord for Excel with ADME/Tox Add-on (Accelrys)
http://accelrys.com/DISCOVERY STUDIO including Cerius2 (Accelrys)
http://accelrys.com/ADMENSA1 (Inpharmatica)ADMET Predictor (Simulations Plus Inc.)
http://www.simulations-plus.com/ADMETox/Pallas (CompuDrug)
http://www.compudrug.com/ADMEWORKS including Predictor and ModelBuilder (Fujitsu)
http://www.fqs.pl/ChemDBsoft with MOLPRO Package including SLIPPER (ChemDBsoft)
http://www.chemdbsoft.com/ChemSilico Predictors, i.e. CS LogWS/D/P, CS BBB/PB/HIA (ChemSilico)
Cloe including Cloe PK, Cloe PredictHIA (Cyprotex)
http://www.cyprotex.com/iDEA ADME1 (Lion Biosciences)KnowItAll ADME/Tox (Bio-Rad Laboratories)
http://www.bio-rad.com/META/METAPC/MCASE ADME Module (MultiCASE Inc)
http://www.multicase.com/MetaDrug (Genego)
http://www.genego.com/MetaSite (Molecular Discovery)
http://www.moldiscovery.com/METEOR (Lhasa Ltd.)
http://www.lhasalimited.org/MolCode Toolbox (MolCode)
http://molcode.com/NorayMet ADME (Noray Bioinformatics)
http://www.noraybio.com/PK SiM (Bayer Technology Services)
http://www.systems-biology.com/PreADME (Bioinformatics and Molecular Design Research Centre)
http://www.bmdrc.org/q-ADME (Quantum Lead)
http://www.q-lead.com/QikProp (Schrödinger)
http://www.schrodinger.com/StarDrop (BioFocus DPI)
http://www.scientific-computing.com/SimcypR (SimCYP)
http://www.simcyp.com/OASIS-TIMES (Laboratory of Mathematical Chemistry, Bourgas University)
http://oasis-lmc.org/?section=software&swid=4VolSurf/VolSurf+ (Molecular Discovery & Tripos)
http://www.moldiscovery.com/


CARCINOGENICITY
 
Freely available
OpenTox model created with TUM's kNNregression model learning web service for carcinogenicity (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
CAESAR Project models (CAESAR Consortium)
http://www.caesar-project.eu/
Lazar
http://lazar.in-silico.de
OncoLogic (US EPA)
http://www.epa.gov/oppt/sf/pubs/oncologic.htm
OSIRIS property explorer
http://www.organic-chemistry.org/prog/peo/
Toxtree
http://ihcp.jrc.ec.europa.eu/our_labs/computational_toxicology/qsar_tools/toxtree
CommercialADMET Predictor and GastroPlus (Simulations Plus Inc.)
http://www.simulations-plus.com/BioEpisteme
http://www.prousresearch.com/spage/technology/testpage/pageid-79/epage/BioEpisteme.aspxBio-Loom (BioByte)
http://www.biobyte.com/bb/prod/cqsarad.htmlDEREK (Lhasa Ltd)
https://www.lhasalimited.org/derek_nexus/HazardExpert (CompDrug)
http://www.compudrug.com
addresses oncogenicityLeadscope (Leadscope)
http://www.leadscope.com/Multicase MCASE/MC4PC (MultiCASE Inc)
http://www.multicase.com/MolCode Toolbox (MolCode)
http://molcode.com/PASS (Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences)TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html
 



AQUATIC TOXICITY


SHORT-TERM TOXICITY TESTING ON INVERTEBRATES (DAPHNIA)
 
Freely available
Demetra (Demetra consortium)
http://www.demetra-tox.net/
EPI Suite™ (US EPA) - module ECOSAR v1.00
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialADMET Predictor and GastroPlus (Simulations Plus Inc.)
http://www.simulations-plus.com/MolCode Toolbox (MolCode)
http://molcode.com/TerraQSAR™
http://www.terrabase-inc.com/TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html


GROWTH INHIBITION STUDY AQUATIC PLANT (ALGAE PREFERRED)
 
Freely available
EPI Suite™ (US EPA) - module ECOSAR v1.00
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
CommercialMolCode Toolbox (MolCode)
http://molcode.com/


 SHORT-TERM TOXICITY TESTING ON FISH
 
Freely available
EPAFM LC50 fish OpenTox model created with SCR regression model (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
Demetra (Demetra consortium)
http://www.demetra-tox.net/
EPI Suite™ (US EPA) - module ECOSAR v1.00
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
Lazar
http://lazar.in-silico.de
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
CommercialADMET Predictor and GastroPlus (Simulations Plus Inc.)
http://www.simulations-plus.com/MolCode Toolbox (MolCode)
http://molcode.com/TerraQSAR™
http://www.terrabase-inc.com/TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html


 ACTIVATED SLUDGE RESPIRATION INHIBITION TESTING
 
Freely available
EPI Suite™ (US EPA) - module STP
http://www.epa.gov/oppt/exposure/pubs/episuite.htm/
CommercialAQTESOLV
http://www.rockware.com/productAquiferTest and AquiferTest Pro 2010.1
http://www.rockware.com/productGPS-X
http://www.hydromantis.com/GPS-X.htmlMICROexpert
http://www.aitron.itMolCode Toolbox (MolCode)
http://molcode.com/OPTImaster
http://www.srtcontrol.com/optimaster.htmPetWin+ 3.1
http://www.envirosim.com/SRTmaster (SRT)
http://www.srtcontrol.com/srtmaster.htmVisual Water Designer
http://www.innovativehydraulics.net/


LONG-TERM TOXICITY TESTING ON INVERTEBRATES (PREFERRED DAPHNIA)
 
Freely available
EPI Suite™ (US EPA) - module ECOSAR v1.00
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
CommercialMolCode Toolbox (MolCode)
http://molcode.com/


LONG-TERM TOXICITY TESTING ON FISH
 
Freely available
EPI Suite™ (US EPA) - module ECOSAR v1.00
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
CommercialNone found

EFFECTS ON TERRESTRIAL ORGANISMS

SHORT-TERM TOXICITY TO INVERTEBRATES
 
Freely available
Demetra (Demetra consortium)
http://www.demetra-tox.net/
EPI Suite v.4.1 (US EPA)
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
CommercialMolCode Toolbox (MolCode)
http://molcode.com/


SHORT-TERM TOXICITY TO PLANTS
 
Freely available
EPI Suite™ (US EPA) - module ECOSAR v1.00
http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
CommercialNone found
 


DEGRADATION [9.2.1 BIOTIC & 9.2.2 ABIOTIC]

READY BIODEGRADABILITY
 
Freely available
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
START biodegradation and persistence plug-in (through OpenTox platform: ToxPredict)
http://apps.ideaconsult.net:8080/ToxPredict
CRAFT (JRC)
http://www.molecular-networks.com/products/craft
EPI Suite™ (US EPA) - modules BIOWIN v4.10 & BIOHCWIN v1.01
http://www.epa.gov/oppt/exposure/pubs/episuite.htm/
CommercialCATABOL (Catalogic Pty Ltd)
http://oasis-lmc.orgMETA (MultiCASE Inc)
http://www.multicase.com/products/prod05.htmMolCode Toolbox (MolCode)
http://molcode.com/TOPKAT (Accelrys)
http://accelrys.com/solutions/scientific-need/predictive-toxicology.html


 SOIL SIMULATION TESTING
 
Freely available
EPI Suite™ (US EPA) - module KOCWIN v2.00
http://www.epa.gov/oppt/exposure/pubs/episuite.htm/
CommercialMolCode Toolbox (MolCode)
http://molcode.com/


ABIOTIC DEGRADATION
 
Freely available
EPI Suite™ (US EPA) - module BIOWIN v4.10
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
CommercialOASIS CATALOGIC
http://oasis-lmc.org/?section=software&swid=1MolCode Toolbox (MolCode)
http://molcode.com/


HYDROLYSIS AS A FUNCTION OF pH
 
Freely available
SPARC (University of Georgia)
http://archemcalc.com/sparc
EPI Suite™ (US EPA) - module HYDROWIN v2.00
www.epa.gov/oppt/exposure/pubs/episuitedl.htm
CommercialNone found


IDENTIFICATION OF DEGRADATION PRODUCTS
 
Freely available
BiotS (Cefic LRI)
http://www.cefic-lri.org/lri-toolbox/biots
UM-BBD Pathway Prediction System (University Of Minnesota)
http://umbbd.msi.umn.edu/predict/
CRAFT (JRC)
http://www.molecular-networks.com/products/craft
CommercialMetabolExpert (CompuDrug)
http://www.compudrug.com/MetaSite (Molecular Discovery)
http://www.moldiscovery.com/soft_metasiteMETEOR (Lhasa Ltd.)
http://www.lhasalimited.org/VolSurf+ (Molecular Discovery & Tripos)
http://www.moldiscovery.com/


FATE AND BEHAVIOUR IN THE ENVIRONMENT


ABSORPTION / DESORPTION SCREENING
 
Freely available
EPI Suite™ (US EPA) - module KOCWIN v2.00
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
BASL4 (Canadian Centre for Environmental Modelling and Chemistry)
http://www.trentu.ca/academic/aminss/envmodel/models/BASL4110.html
CommercialMolCode Toolbox (MolCode)
http://molcode.com/


BIOACCUMULATION IN AQUATIC SPECIES, PREFERABLE FISH
 
Freely available
VEGA - Free software for QSAR
http://www.vega-qsar.eu/
EPI Suite™ (US EPA) - module BCFBAF v3.01
http://www.epa.gov/oppt/exposure/pubs/episuite.htm
CAESAR Project models (CAESAR Consortium)
http://www.caesar-project.eu/
Fish model (Canadian Centre for Environmental Modelling and Chemistry)
http://www.trentu.ca/academic/aminss/envmodel/models/Fish2.html
T.E.S.T. (US EPA)
http://www.epa.gov/nrmrl/std/qsar/qsar.html
TAOBAC model (Canadian Centre for Environmental Modelling and Chemistry)
http://www.trentu.ca/academic/aminss/envmodel/models/TAOv101.html
CommercialACD/LogDSuite (ACD Labs)
http://www.acdlabs.com/products/pc_admet/physchem/physchemsuite/ASTER expert system (US EPA) - Not publicly availableMolCode Toolbox (MolCode)
http://molcode.com/MultiCASE (MultiCASE Inc)
http://multicase.com/OASIS CATABOL
http://oasis-lmc.org/?section=software&swid=1