Molinspiration Cheminformatics

Molinspiration Products and Services

Molinspiration Software Products

Molinspiration specializes in the development of cheminformatics software in Java. Molinspiration tools are therefore platform independent and may be run on any PC, Mac, UNIX or LINUX machine. The software is distributed in a form of engines, which may be used as stand-alone computational engines, used to power web-based tools, or easily incorporated into larger in-house Java applications.

The following software is currently available:

mib - calculation of important molecular properties, molecular processing (SMILES canonicalisation, normalization of charges), conversion between SMILES and SDfiles, generation of tautomers, molecule fragmentation etc. See also a web property calculation service powered by the mib engine).

miscreen - fragment based virtual screening engine supporting development of pharmacophore models, validation and screening of large molecular collections (see the some examples or an interactive calculation of bioactivity scores powered by the miscreen engine - choose option [Predict Bioactivity]).

Galaxy - 3D structure generator. Generates 3D structures from SMILES. Currently in beta. Try the live demo!

WebME Molecule Editor based on AJAX technology allows molecule creation and editing in browsers without Java support. The editing is based on an interactive image map within a browser contacting servlet running on server. WebME allows therefore easy web-based structure input also in institutions where Java applets are not allowed and offers complete platform compatibility.

Molinspiration Property Calculator - easy interactive calculation of molecular properties, generation of QSAR tables.

Molinspiration Molecule Viewer - visualization of large sets molecules.

Molinspiration Data Viewer - interactive visualization of molecules and related properties.

Molinspiration Depiction - high quality depiction of molecules encoded as SMILES of MDL Molfile.

Database of Bioactive Substituents and Linkers - database of 21 thousand substituents and 49 thousand linkers extracted from bioactive molecules including also calculated properties.

Molinspiration Services

Molinspiration offers consultancy / contract research in all areas of cheminformatics, including:

calculation of molecular properties for large molecular databases
QSAR and structure-activity analysis
development of activity models for (nearly) any required target, efficient fragment-based virtual screening
design of targeted combinatorial libraries
diversity selection from large molecular collections
support in development and implementation of in-house web-based cheminformatics tools

Interested ? Do not hesitate to ask us for more information at info[at]molinspiration.com.

Molinspiration Home