Molcode is a scientific leader in computational chemistry providing:

  • Non-testing solutions to achieve regulatory compliance under various EU directives
    • REACH
    • CLP (Classification, Labelling and Packaging), Biocidal Products Directive, Cosmetic Products Directive, Detergents Directive, etc.
  • Contract research and software (Molcode Toolbox) for computational prediction of chemical compounds, materials and molecular structures


MolCode, Ltd. is a company developing unique in silico technologies for the computational prediction of the properties of chemical compounds and materials and for the prediction of the molecular structure of compounds and materials with predetermined properties.

Molcode provides services and contract research on the computational prediction of the properties of chemical compounds and on in silico molecular design including hit identification, hit-to lead development, and lead optimization. Our technologies have been successfully used for the identification of drug candidates against CNS diseases and antivirals.

Molcode Toolboxes are unique software for the prediction of a wide range of experimentally unknown values of properties of compounds  including physicochemical, biological, ADME-Tox, ecological pathways/ecotoxicity and adverse drug  effects.

Molcode Database holds around 300 000 optimized (semi-empirical, ab initio) structures, their respective descriptors and property values.


Our staff consists of specialists with PhDs in Physical and Electrochemistry, Computational Chemistry, Environmental and Molecular Technology, etc.

MolCode, Ltd. | Ahtri 8, 10151 Tallinn, Estonia | Phone: +372 7 371 536, Fax: +372 7 371 535