Molecular engineering

Molcode has developed a novel methodology for the  computational design of chemicals with predefined properties. If you are looking for a new molecule to meet your goals or to improve the properties of your current chemicals  you have found the right partner!
Our novel molecular engineering methodology has been successfully used to solve a several „molecular“ problems in the chemical industry and for drug delivery companies.To find the best molecular candidate for a particular need, we study the multidisciplinary synergy between 100+ physical, chemical, toxicological and medicinal endpoints, 1000+ molecular properties and millions of combinations of structural fragments.

Our Advantages

100+ Diverse Data Sets of Biological, Medicinal and Toxicological experimentally measured properties. To fill our goal in molecular design we have collected and worked through a signifficant amount of experimental data. Our multi-disciplinar molecular design methodology and predictive computational models enable us to take into account all the properties available and design a molecule which has all the pre-defined criteria.

1000+ Molecular Descriptors per Compound. Every physico-chemical and biological property of the compound is strongly related with the molecular structure. Thus it is a critical importance to describe a target molecule as precisely as possible. To fill that goal, Molcode has developed more than 1000+ original parameters for a numerical description of the chemical structure. Our high level statistical algorithms enable us to find a best relationship between the target properties  and the molecular parameters.

100000+ Structures and Structural Fragments in Data Base. All structures and fragment pieces in our data base are optimized in semi-empirical and ab initio level.

100000000+ Screened Combinations of Structural Fragments. To meet all the criteria for the target structure and to select a best candidates our methodology screenes a millions (NB! Not limited!) of combinations of structural fragments and estimates their behavior and properties as for a whole molecular structure. In addition. several carefully selected criteria are used to avoid the generation of structures with no sense.

QSARSoft wizard service on drugs and chemicals (PDF)



Molcode Toolbox

The modules of Molcode Toolbox software predict a wide range of experimentally unknown values of properties of compounds  including physicochemical, biological, ADME-Tox, ecological pathways/ecotoxicity and adverse drug  effects.

The modules of Molcode ToolBox software consist of internally encoded computational models built on various datasets related to the aforementioned properties. All the models in Molcode Toolbox are specified by model's name, CAS-number (not obligatory) and systematic name of compounds, (bio)assay, property/activity value and unit, and reference.

Available Molcode Toolbox modules

How does Molcode Toolbox work?

Molcode Toolbox is based on proprietary computational models developed by Molcode. With the Molcode Toolbox, the user can load his own compounds, modify the encoded compounds or create/optimize completely new ones, and predict/analyze specific properties of those compounds, as well as create statistical reports for later analysis. The intuitive and clear user interface allows the user to predict the desired properties of compounds in three easy steps/clicks (see "3 easy steps to start"). The expert system is built for Microsoft Windows OS and runs on Windows 2000 or later.

The software is very user friendly, making all the complicated steps of QSAR modeling and development invisible to the user.

Molcode also provides expert consulting help and services in the following areas:

* Customized Toolboxes with desired content
  1. properties
  2. descriptors
  3. compounds
  4. all of the aforementioned options (a-c)
* Advisory services - Occasionally a problem requires deeper investigation or assistance in achieving a goal. Molcode experts can help by providing custom QSAR analysis and model development for a large number of properties as well as in compound design.
* We also offer a large database of compounds to search from and test the models for automatic applicability domain validation. Thus the user can search for specific compounds with specific properties among tens of thousands of compounds in the database.

Molcode Toolbox video tutorial

Why choose Molcode Toolbox?

There are several advantages of using Molcode Toolbox:
  • State of the art QSAR models for the prediction of the properties of interest.
  • High quality of molecular features/descriptors obtained for the structures based on molecular mechanics and semi-empirical quantum chemical methods.
  • No limitation of the data points or the number of compounds used.
  • Fully documented available experimental data with references and structure files (MDL molfile).
  • Capability of drawing custom compounds and property predictions for them.
  • Exporting statistical parameters for analysis in the form of ordered reports.
  • Easy to use interface.
  • No additional software required for installation or use.
  • Rapid property prediction of large numbers (no limits) of imported compounds.


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