Innovation provider

Molcode Ltd


Turu 2 Tartu 51014, Estonia +3727371536


MolCode uses 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. This procedure helps to decrease the costs of materials and resources. Development of predictive model is based on customer's in-house experimental data and/or public sources. This service also includes literature and data base search, data management, structure optimization and expert opinion.

Main field of activity has been design and development of a new molecule (particularly drugs and chemicals). This procedure is also used in molecular design, computer aided drug design, QSAR and ANN models, Monte Carlo and Molecular Dynamics simulations, Quantum Chemical calculations.


Molcode offers high-quality computer based predictive testing providing a reliable, time and cost-effective alternative to laboratory testing. The test allows customers to reduce development costs by pre-screening of compounds, test new ideas before committing substantial resources and manage risks of their overall testing strategies.

In silico molecular design including hit identification, hit-to lead development, and lead optimization helps design new molecules or improve the properties of current ones. In silico screening and testing of chemical substances has the greatest impact to avoid blind testing and un-necessary expenses.

In addition, the company is among leading providers of REACH – Registration, Evaluation, Authorisation and Restriction of Chemicals- compliant QSAR tests and supportive regulatory documentation. QSAR test is a non-animal alternative method based on scientifically valid models and it is easy to use.

Innovative aspects (ecologic, social and economic)

Environmental aspect: Direct effect - Molcode's capacities, tools and know-how on computational chemistry enable us to reduce animal tests under REACH or under other regulations (Pharmaceuticals, Cosmetics, Pesticides, and Biocides etc). Indirect effect on producing procedure of the new chemicals and utilization of chemicals.

Social aspect: Molcode uses several novo design applications which are in great help to work out safer chemicals for chemical industry. The tools can be applied to work out more efficient pesticides safer for humans and animals, novel type of adsorbents etc. Molecode´s package of environmental fate models allows to estimate the effects of chemicals in very early stage of development.

Economic aspect: It is a subjective estimation that wise synergy between the in silico and experimental work can save 10-20% of the development cost. The greatest savings can be achieved by using safer daily chemicals with no damaging impact for humans and environment.

Application examples

REACH and other legislations (Pharmaceuticals, Cosmetics, Pesticides, and Biocides)
Drug Design and Development of new chemicals
Building a New Business Strategy

1) Drug development company has built a system to study the replication of viruses. They are capable to test tens of thousands of chemicals to estimate their inhibition activity. It is a blind testing and there is no information on potentially active target chemicals.

Molcode in silico package allows to screen millions of combinations of chemical structures based on their molecular properties (descriptors) and provide a small selection for the preliminary study. ADME/Tox and other important properties can be analyzed on the fly together with the inhibition activity.

2) Chemical Industry seeks novel small molecules gas adsorbents. They have small package with well known adsorbents but there is a need to find more efficient adsorbents.
Molcode is using the in-house in silico molecular design platform and designs up to 70% more efficient gas adsorbents.


In silico technology helps to save approximately 10% of the laboratory costs.


Current stage of development

Exported to other countries 


Intellectual Property Rights

Copyright protected, Trade mark

Country of origin


Country of application

Germany, Poland, Denmark, Lithuania, Estonia, Sweden, Finland



National Contact Point

Antti Roose
Tartu Ülikooli, Geograafia Osakond
Vanemuise 46
51014 Tartu

Tel: +372 737 6841
Fax: +372 7375825