Molinspiration Products and Services

Calculation of Molecular Properties and Drug-likeness

Virtual Screening for Kinase Inhibitors and GPCR Ligands

Molinspiration Publications

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JME Molecular Editor

Cheminformatics or Chemoinformatics ?

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molinspiration is an independent research organization focused on development and application of modern cheminformatics techniques, especially in connection with the internet.

NEW Database of Bioactive Substituents and Linkers - database of 21 thousand substituents and 49 thousand linkers extracted from bioactive molecules including also calculated physicochemical properties.
Possible application area of the database includes virtual combinatorial chemistry, generation of bioactive molecules with desired properties by combining spacers and substituents, or bioisosteric design by replacing selected substructures in target molecules by their analogs identified by property similarity search.

molinspiration offers broad range of cheminformatics software tools supporting molecule manipulation and processing, including SMILES and SDfile conversion, normalization of molecules, generation of tautomers, molecule fragmentation, calculation of various molecular properties needed in QSAR, molecular modelling and drug design, high quality molecule depiction, molecular database tools supporting substructure search or similarity and pharmacophore similarity search. Our products support also fragment-based virtual screening, bioactivity prediction and data visualization. Molinspiration tools are written in Java, therefore are available practically on any computer platform.

molinspiration supports also internet chemistry community by offering free on-line cheminformatics services for calculation of important molecular properties (for example logP, polar surface area, number of hydrogen bond donors and acceptors), as well as prediction of bioactivity score for the most important drug targets (GPCR ligands, kinase inhibitors, ion channel modulators, nuclear receptors) and possible molecular toxicity.

Molinspiration Desktop Property Calculator