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 engine - calculation of important molecular properties, molecular processing (SMILES canonicalisation, normalization of charges), conversion between SMILES and SDfiles, SMILES depiction, generation of molecular images (see also a web property calculation service powered by the mib engine).

misearch engine - flexible molecular database supporting substructure, similarity and pharmacophore similarity searches (see also a web molecular database powered by the misearch engine).

miscreen engine - fragment based virtual screening engine enabling development of pharmacophore models, validation and screening of large molecular libraries (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 Galaxy.

Molinspiration WebME editor allows sketching and editing of molecules in browsers without Java support and without any plugins. The editor is based on a Web2.0 Ajax technology. WebME allows therefore web-based structure input also in institutions where Java applets are not allowed and offers complete platform compatibility.

Molinspiration Clusterer allows identification of groups (clusters) of similar structures in molecular datasets. Two types of clustering are currently supported: similarity based clustering and scaffold tree clustering, see live interactive demo

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

Molinspiration Molecule Viewer - visualization of large sets molecules.

Molinspiration Data Viewer - visualization of QSAR datasets with interactive molecule display.

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.

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