Moltable Guest

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
• QSAR datasets
• QSPR datasets
• Toxicity datasets
• Metabolism datasets
• Permeability datasets
• Docking datasets
• Mechanistic datasets
• Mixed/Other datasets

 

Binary (active/inactive) datasets top

Name	Activity/Property	Reference	Dataset/Linkout	Trust Level	Comment
Fontaine Factor Xa Data Set	290+145 (Training/Test Set) Factor Xa Inhibitors used for binary classification (<10nM and >1microM), but real-valued Ki values are also given in the file	Fabien 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 - linkout	Dataset	High - Original Author Data	Datasets in SD and SMILES Format with binary classification (<1nM/>10microM Ki) and real-valued Ki data
Jorisson/Gilson Data Set	50 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 - linkout	Dataset	High - Original Author Data	Datasets in SD Format; please read readme.txt. Courtesy of Robert N. Jorissen and Michael K. Gilson.
Briem/Lessel Data Set	49 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. - linkout	Dataset	High - Original Author Data	Courtesy of Uta Lessel MDDR ID's only due to license agreement - needs MDDR database for retrieval of structures
Hert/Willett Data Set	752 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. - linkout	Dataset	High - Original Author Data	Courtesy of Jerome Hert and Peter Willett MDDR ID's only due to license agreement - needs MDDR database for retrieval of structures
Jacobsson Data Set	146 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. - linkout	http://www.compumine.com/ research/scoring.html	High - Original Author Data	-
Stahl Data Set	128 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. - linkout	Dataset (SMILES)	High - Original Author Data	Courtesy of Martin Stahl - negative dataset available upon request

 

QSAR datasets top

Name	Activity/Property	Reference	Dataset/Linkout	Trust Level	Comment
Guha PDGFR Inhibitors dataset	79 Compounds with activity data	R. 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. - linkout	Dataset (Please right click/save if you can open TGZ files directly)	High - Original Author Data	Tarball 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 dataset	179 Compounds with activity data	R. 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. - linkout	Dataset	High - Original Author Data	MOL format with activity data in separate text file. Courtesy of R. Guha.
Patterson Neighbourhood Behaviour Data Sets	20 QSAR datasets from David Patterson's Neighbourhood Behaviour Paper with nM activity data	David 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. - linkout	Dataset	High - Original Author Data	SD format with activity data. Courtesy of David Patterson.
Sutherland Data Set	405 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. - linkout	http://pubs3.acs.org/ acs/journals/supporting_information.page? in_manuscript=ci034143r	High - Original Author Data	-
Steroid Data Set	31 Steroids with Corticosteroid Binding Globulin (CBG) receptor affinity	E.A. Coats, Perspect. Drug Discov. Des., 1998, 3, 199-213. - linkout	www2.chemie.uni-erlangen.de/services/steroids/	High - Original Author Data (Corrected Structures!)	-
Benzodiazepine Data Set	245 Benzodiazepine receptor ligands with no common substructure	F.R.Burden, M.G.Ford, D.C.Whitley and D.A.Winkler, J.Chem.Inf.Comp.Sci., 2000, 40, 1423-1430. - linkout	http://michem.disat.unimib.it/chm/download/datasets.htm#benzo	High - Original Author Data	-
Muscarinic Data Set	162 Muscarinic M1 receptor ligands with no common substructure	B.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. - linkout	http://michem.disat.unimib.it/chm/download/datasets.htm#musc	High - Original Author Data	-
Dopamine D2 Data Set	26 Dopamine D2 receptor agonists	-	http://www.qsar.org/resource/ datasets/martin2.htm	High - Original Author Data	-
Bohm Serin Protease Inhibitor Data Set	Inhibitors 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. - linkout	Dataset (MOL/SDF)	Low - Check Before Use	Drawn Manually - Please Check for Errors Before Use
Benzodiazepine Inverse Agonist Data Set	37 beta-Carbolenes, Pyridodiindoles and CGS compounds binding to Benzodiazepine Inverse Agonist Site	B. D. Silverman and Daniel. E. Platt, J. Med. Chem. 1996, 39, 2129-2140 - linkout	Dataset (SD File)	Low - Check Before Use	Drawn Manually - Please Check for Errors Before Use
4 QSAR Data Sets	Inhibitors of ACE, GPB, THER, THR	J.J. Sutherland, L.A. O'Brien and D. F. Weaver, J. Med. Chem. 2004, 47, 5541 - 5554 - linkout	http://pubs3.acs.org/ acs/journals/supporting_information.page? in_manuscript=jm0497141	High - Original Author Data	Original Information Supplied by Authors

 

QSPR datasets top

Name	Activity/Property	Reference	Dataset/Linkout	Trust Level	Comment
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. - linkout	Dataset (7MB; Excel File with Structures in SMILES Format, Melting Points and MOE 2D and 3D Descriptors)	High - Original Author Data
Bergstrom Melting Point Dataset	Melting 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. - linkout	Dataset	High - Original Author Data
Huuskonen Data Set	Aequeous 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. - linkout	Dataset (SMILES)	High - Original Author Data	Please acknowledge Jarmo Huuskonen in publications
Solubility Data Set	Aequeous Solubility Data for 1144 low molecular weight compounds	John S. Delaney, J. Chem. Inf. Comput. Sci., 2004, 44, 1000 - 1005. - linkout	http://pubs.acs.org/ subscribe/journals/jcisd8/suppinfo/ ci034243x/ci034243xsi20040112_053635.txt	High - 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

Name	Activity/Property	Reference	Dataset/Linkout	Trust Level	Comment
Amicbase 300 Dataset	300 Structures with Mouse oral/ip LD50 Data	http://www.informatics.indiana.edu/ djwild/datasets/index.html	Access Structures	High - Original Author Data	SD format with activity data in SD tags
Benigni/Vari Carcinogenicity Dataset	774 Structures with Mouse/Rat Carconogenicity (TD50) Data	http://progetti.iss.it/ binary/ampp/cont/ Presentation.1105610472.pdf	Access Structures	High - Original Author Data	SMILES and SD format, carcinogenicity data in Excel file
Bursi Mutagenicity Dataset	4337 Compounds with Mutagenicity (AMES) Classification	Kazius, J.; McGuire, R.; Bursi, R. Derivation and Validation of Toxicophores for Mutagenicity Prediction. J. Med. Chem. 2005, 48(1), 312-320 - linkout	Access Structures	High - Original Author Data	SD format plus binary classification
ACD DSSTox Databases	11 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 here	http://www.acdlabs.com/ download/db/weblibdb.html	High - Original Data	SD and CFD (Chem Folder) Format
Helma CPDB Mutagenicity Subset	684 compounds with mutagenicity data - "cleaned" subset of CPDB	Christoph Helma, Tobias Cramer, Stefan Kramer, Luc De Raedt. J. Chem. Inf. Comput. Sci. 2004 (ASAP Article) - linkout	http://pubs3.acs.org/acs/ journals/supporting_information.page? in_manuscript=ci034254q	High - Original Author Data	SMILES Format plus activity data
National Toxicology Program Dataset	503 Structures with carcinogenicity data for male/female mouse and male/female rat	See the web site of the National Toxicology Program (link) for further details	http://www.predictive-toxicology.org/data/ntp/	High - Original Data	Data in SMILES format + Activity in txt format
FDA's Carcinogenicity Studies with Rats and Mice	281 SMILES structures with carcinogenicity data for male/female rat and male/female mouse	Joseph F. Contrera, Abigail C. Jacobs and Joseph J. DeGeorge, Regulatory Toxicology and Pharmacology 1997, 25(2), 130-145 - linkout	http://www.predictive-toxicology.org/data/fda/	High - Original Data	Data in SMILES format + Activity in txt format
Carcinogenic Potency Database (CPDB)	1451 chemicals with results from chronic, long-term animal cancer tests	Various - see http://potency.berkeley.edu/ listofpubs.topic.html for details	http://potency.berkeley.edu/ cpdb.html	High - Original Data	Data in SMILES format + Lots of additional information
Fathead Minnow Acute Toxicity Dataset	617 acute LC50 values and 225 associated behavioral assessments, 72 joint toxic action experiments with the fathead minnow	Russom, 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. - linkout	http://www.epa.gov/med/ Prods_Pubs/fathead_minnow.htm	High - Original Data	Data in SMILES format + Activities
hERG Data Set	Compounds 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. - linkout	Dataset (SMILES Format)	Low - Please Check	Drawn Manually - Please Check for Errors Before Use
Tox/Mutagenicity Data Set	278 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. linkout	http://www.niss.org/ publications.html	High - Original Data	-
Developmental Toxicity Data Set	175 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. linkout	http://ecb.jrc.it/cgi-bin/ reframer.pl?A=ECB&B= /DOCUMENTS/QSAR/QSAR_DATASETS/	High - Original Data	-
Endocrine Disruptor Data Set	106 chemicals with endocrine disrupting potential in 4 classes	linkout	http://ecb.jrc.it/cgi-bin/ reframer.pl?A=ECB&B= /DOCUMENTS/QSAR/QSAR_DATASETS/>	High - Original Data	-

 

Metabolism datasets top

Name	Activity/Property	Reference	Dataset/Linkout	Trust Level	Comment
Cytochrome P450 Dataset	Diverse set of 13 azole antifungal compounds with Cytochrome P450-14alphaDM inhibition constants	Tanaji T. Talele and Vithal M. Kulkarni, J. Chem. Inf. Comput. Sci. 1999 (39) 204-210. - linkout	Dataset (SD Files)	Low - Please Check	Drawn Manually - Please Check for Errors Before Use

 

Permeability datasets top

Name	Activity/Property	Reference	Dataset/Linkout	Trust Level	Comment
Li Blood-Brain-Barrier Penetration Set	415 molecules with Binary Blood-Brain-Barrier Penetration Data (Penetrating/Non-Penetrating) with References	Hu Li, Chun Wei Yap, Choong Yong Ung, Ying Xue, Zhi Wei Cao and Yu Zong Chen, J. Chem. Inf. Model. 2005 (ASAP Article) - linkout	Download Dataset	High - Original Author Data	415 Structures in SMILES Format With Binary Penetration Classification (p/n) and References
Hou Caco-2 Data Set	110 Structurally Diverse Molecules (77+23) with Caco-2 Permeability Data	T. J. Hou, W. Zhang, K. Xia, X. B. Qiao, and X. J. Xu, J. Chem. Inf. Comput. Sci. (ASAP Article) - linkout	http://pubs3.acs.org/ acs/journals/ supporting_information.page? in_manuscript=ci049884m	High - Original Author Data	-
Ekins Caco-2 Data Set	28 Inhibitors of Rhinovirus Replication with Caco-2 Permeability Data	Sean 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. - linkout	Dataset (SD File)	Low - Please Check	Drawn Manually - Please Check for Errors Before Use
Blood-Brain-Barrier Data Set	Blood-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. - linkout	Dataset	Low - Please Check	Drawn Manually - Please Check for Errors Before Use

 

Docking datasets top

Name	Activity	Reference	Dataset	Trust Level	Comment
CCDC/Astex data set	305 Protein/Ligand complexes with manually assigned protonation states	J. Willem M. Nissink, Chris Murray, Mike Hartshorn, Marcel L. Verdonk, Jason C. Cole, and Robin Taylor. Proteins 2002 (49) 457 - 471. - linkout	http://www.ccdc.cam.ac.uk/ products/life_sciences/ validate/astex/	High - Original Data	Extended version of GOLD data set
GOLD Data Set	100+34 Protein/Ligand complexes	G. Jones, P. Willett, R. C. Glen, A. R. Leach and R. Taylor, J. Mol. Biol 1997 (267) 727-748. - linkout	http://www.ccdc.cam.ac.uk/ products/life_sciences/validate/ gold_validation/value.html	High - Original Data	Original GOLD data set (100 complexes) plus extension (34 complexes)

 

Mechanistic datasets top

Name	Activity	Reference	Dataset	Trust Level	Comment
Anti-cancer Agent Mechanism Database	122 compounds with anti-cancer activity and reasonably well known mechanism of action against 60 cell lines	Weinstein et al., Science, 1992, 258, 447. - linkout	http://dtp.nci.nih.gov/docs/ cancer/searches/standard_mechanism.html	High - Original Data	-

 

Mixed/other datasets top

Name	Activity/Property	Reference	Dataset/Linkout	Trust Level	Comment
Epoxide-Enantioselectivity Data Set	28 Epoxides with associated enatioselectivity ratios	S. Funar-Timofei et Al., J. Chem. Inf. Comput. Sci., 2003, 43, 934-940. - linkout	Dataset	Low - Please Check	Drawn Manually - Please Check for Errors Before Use
NCI Data Set	32,557 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.html	http://cactus.nci.nih.gov/ ncidb2/download.html	High - 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