Interesting Cheminformatics Sites and Services Using the JME Editor
Molecular Databases and Chemical Search Engines
ZINC a free database of commercially-available compounds for virtual screening.
ChEMBL.db database of bioactive drug-like small molecules, it contains 2-D structures, calculated properties and abstracted bioactivities
Chemical Structure Lookup Service search over 46 million unique structures.
PDBeChem dictionary of chemical components (ligands and small molecules) referred in PDB entries.
ChemBank a public, web-based informatics environment containing data derived from small molecules and small-molecule screens.
QueryChem combine text and chemical structure web searches.
ChemSynthesis freely accessible database of more than 40,000 compounds and more than 45,000 synthesis references.
Mobyle@RPBS a portal for bioinformatics analyses.
Open QMDB quantum mechanics database
Lipid Maps
JHetChem search for structures in the Journal of Heterocyclic Chemistry.
ChemExper the goal of this project is to create a common and freely accessible database of chemicals over the internet.
Sigma-Aldrich a catalogue of commercial compound provider.
TCI America a catalogue of commercial compound provider.
Shanghai Institute of Organic Chemistry, Chinese Academy of Science a free chemsitry database, contain 60 million organic compounds
Aurora Fine Chemicals
Gencore Biopharma catalogue search
Enamine Chemical Markeet
BioVin Research Laboratories
J&K Scientific Ltd.
Focus Synthesis
ChemLinker
Trylead Chemical
RD Chemicals
Nanjing Chemlin Chemical Industry
IS Chemical Technology
Databases of Metabolites and Metabolic Reactions
BRENDA the main collection of enzyme functional data available to the scientific community.
3DMET a 3-dimensional structure database of natural metabolites.
BioMeta a database of metabolites and metabolic reactions
MetaCyc a database of nonredundant, experimentally elucidated metabolic pathways containing more than 1,400 pathways from more than 1,800 different organisms.
MetaPred a web server for the prediction of P450 isoform responsible for metabolizing drug molecules
Calculation of Molecular Properties and Molecular Descriptors, Property Lookup
Virtual Computational Chemistry Laboratory calculation of logP and solubility.
Molinspiration Properties logP, TPSA, Rule of 5 descriptors.
Landolt-Boernstein Substance Search in 160,000 substances and their properties which are reported on in the indexed Landolt-Boernstein volumes.
NMR Spectra Lookup InChIKey-based lookup of experimental NMR spectra.
Prediction of Biological Activity and Toxicity
Molinspiration Bioactivity Prediction prediction of activity as GPCR ligands, kinase inhibitors, ion channel blockers and nuclear receptor ligands.
EPA DSSTox distributed structure-searchable toxicity database network.
MetaPrint2D metabolic site predictor.
Generation of 3D Molecular Structures
GALAXY download of 3D structures as Molfiles, display of hydrophobicity potential.
CORINA online demo of 3D structure generator.
ICM online demo of 2D to 3D coverter.
Dundee PRODRG2 Server download of generatred structures in several formats.
Miscellaneous Cheminformatics Services
OSRA chemical optical structure recognition.
ChemDB / Virtual Chemical Space retro-synthesis and combinatorial library design
Online SMILES translator SMILES translator and structure file generator.
DREAM an automated computational method for the identification of stereochemically-consistent atomic mappings for chemical reactions
ToxPredict OpenTox toxicity prediction
Lazar toxicity prediction
3D-Mind maps of screening data which lend themselves biochemical understanding and hypothesis generation.
EDULISS Edinburgh University Ligand Selection System
TDR TDR Targets Database - a chemogenomics resource for neglected tropical diseases
Prediction of GLMU inhibitors
Chemical substructure search in SQL
HaptenDB
KetoDrug a web server for binding affinity prediction of ketoxazole derivatives against FAAH
Chemical Education
Virtual Textbook of Organic Chemistry
O=CHem an introduction to organic chemistry.
Chem 150 survey of biochemistry.
Chemistry the Central Science introductory organic chemistry at the Ohio State University
If you have any suggestions or comments concerning this list, or if you want to report a broken link, mail please to peter[dot]ertl[at]gmail[dot]com.
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Updated: December 2011