Computational Tools for Cheminformatics and Biomolecular Discovery

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bioactivity datamining associative promiscuity pattern learning engine ChemAxon

CarlsbadOne

bioactivity knowlegebase & hypotheses via chemical patterns ChemAxon, gNova, Cytoscape

ClusterMols

fingerprint and cluster molecular datasets (unsupervised learning) Mesa, OpenEye, RDKit, Scitouch

Convert

convert mol formats ChemAxon

Depict

depict molecules ChemAxon

DGeom

distance-geometry conformer generation RDKit, JSmol

DrugCentral

drug knowledge integration database Django, PostgreSql, ChemAxon

JSME

JavaScript molecular editor, by P. Ertl & B. Bienfait peter.ertl.com

MolCloud

molecule clouds (algorithm by P. Ertl & B. Rohde, Novartis) ChemAxon

MolProps

molecular properties and aggregate statistics OpenBabel, RDKit, Scitouch, Gnuplot, Gnuplot-Py

Ro5

Lipinski Rule of 5 analysis ChemAxon, VCCLAB/eADMET

Rockit

ROC-curve plotter R, ROCR, RPy, Gnuplot, Gnuplot-Py

Sim2d

2D similarity ChemAxon

SmartsFilter

smarts filtering with built in Glaxo, Blake, and Oprea smarts sets ChemAxon

Drug-Likeness

drug-likeness using DRUGS/ACD fragments frequencies ChemAxon

iPHACE

integrative navigation in pharmacological space ChemAxon
Sincere thanks to the software partners and providers whose cooperation and commitment to academic research allow these services to exist:
Powered by ChemAxon
ChemAxon Ltd.

CDK project

Mesa Analytics & Computing, Inc.

OpenEye Scientific Software, Inc.

OpenBabel
RDKit

ALLOWED USE: These applications are for limited, reasonable use by the scientific community and especially academic and non-profit researchers worldwide. This application server is a standard, Linux 4-core 1-processor computer. Overuse will interfere with access and performance for others, so please be considerate. In general, all users should limit use to 5000 molecules per day. All usage is logged, and overuse may result in client IP blocking. For special requests such as high-volume jobs and collaboration inquiries contact the Translational Informatics Division. Input file sizes: Note that these web apps, given typical network throughput, are impractical for large input files. In most cases the app restricts input file sizes. In general files in excess of a few thousand lines (e.g. 2000 smiles) should not be uploaded. For help contact Jeremy Yang (). For poster describing these webapps click here.