UNM Biocomputing Public Web Applications

Computational Tools for Cheminformatics and Biomolecular Discovery
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 we ask all to 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 Division of Biocomputing. 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.

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 bioactivity datamining associative promiscuity pattern learning engine ChemAxon

chemtattoo.cgi

 2D structural commonalities via atom coloration Mesa, OpenEye

clustermols.cgi

 cluster molecular datasets Mesa, OpenEye, Scitouch

convert

 convert mol formats ChemAxon

depict

 depict molecules ChemAxon

drug-likeness

 drug-likeness using DRUGS/ACD fragments frequencies ChemAxon

iPHACE

 integrative navigation in pharmacological space ChemAxon

moledit_jcp.cgi

 molecular editor utility CDK

molprops_ob.cgi

 molecular properties and aggregate stats OpenBabel, Scitouch, Gnuplot, Gnuplot-Py

rockit.cgi

 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
 

Division of Biocomputing
Dept of Biochemistry & Molecular Biology
School of Medicine
University of New Mexico
Chief: Tudor I. Oprea, MD, PhD.
 MSC11 6145
Research Incubator Building, Suite 170
2703 Frontier, NE
1 University of New Mexico
Albuquerque, NM 87131
USA
Powered by: ChemAxon Ltd.
CDK project 		Mesa Analytics & Computing, Inc.
OpenEye Scientific Software, Inc.
SciTouch
OpenBabel 		Sincere thanks to the software partners and providers whose cooperation and commitment to academic research allow these services to exist: