Computational Tools for Cheminformatics and Biomolecular Discovery
|bioactivity datamining associative promiscuity pattern learning engine||ChemAxon|
|bioactivity knowlegebase & hypotheses via chemical patterns||ChemAxon, gNova, Cytoscape|
|fingerprint and cluster molecular datasets (unsupervised learning)||Mesa, OpenEye, RDKit, Scitouch|
|convert mol formats||ChemAxon|
|distance-geometry conformer generation||RDKit, JSmol|
|drug knowledge integration database||Django, PostgreSql, ChemAxon|
|molecule clouds (algorithm by P. Ertl & B. Rohde, Novartis)||ChemAxon|
|molecular properties and aggregate statistics||OpenBabel, RDKit, Scitouch, Gnuplot, Gnuplot-Py|
|Lipinski Rule of 5 analysis||ChemAxon, VCCLAB/eADMET|
|ROC-curve plotter||R, ROCR, RPy, Gnuplot, Gnuplot-Py|
|smarts filtering with built in Glaxo, Blake, and Oprea smarts sets||ChemAxon|
|drug-likeness using DRUGS/ACD fragments frequencies||ChemAxon|
|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:|
Mesa Analytics & Computing, Inc.
OpenEye Scientific Software, Inc.
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.