Molcode Toolbox is a powerful tool for the prediction of medicinal and toxicological endpoints for a large variety of chemical structures. Molcode Toolbox includes a molecular engineering feature, a tool which helps design novel chemicals or drug candidates. With the help of Molcode Toolbox, medicinal properties and possible side effects, including toxicological parameters of novel drug candidates can be estimated at a very early stage of the drug development process.

The Toolbox can incorporate models provided by the client and also with models custom-built for the client using client source data.

Molcode Toolboxes are custom-fitted with models from diverse medicinal, toxicology, and ADME etc. endpoints.

The developer also develop custom Toolboxes based on client's data if there is a need unmet by standard Toolboxes.

See Appendix 1 for the full list of the Molcode Toolbox predictive models.

Unlike most of the other prediction software, Molcode Toolbox is not a “black box” program, where the users have no idea on what the obtained prediction was based. Molcode Toolboxes come with full data incorporated in each model, including optimized molecular structures, experimental and predicted values for the endpoint, descriptor values and results of statistical analyses.

Each model has been validated and cross-validated, to meet strict statistical criteria. Both internal and external validation is used.

The procedure and model documentation is designed to meet the OECD guidelines for QSAR.

Every QSAR model or model system has an applicability domain where the particular model can be used. Based on the chemical range of the training set, each model is applicable to only these compounds that are reasonably similar to the training set comounds. Unfortunately, the applicability domain is commonly overlooked when making predictions. In Molcode Toolbox, the applicability domain control is performed automatically. If the chemical structure of interest falls out or is on the limit of chemical space of the model, a warning will be displayed.

Molcode Toolbox includes: 61 validated QSAR models with full information of the numerical, statistical, and chemical (structural) data, structure import, modification and optimization tools for the end user structures; Molecular Descriptor Calculator, Property Prediction Module, Statistical Validation Module, Analysis Report Module.

Working platforms: Microsoft Windows XP or later.

Training: The user interface of Molcode Toolbox is designed to be simple and user-friendly. In addition, Molcode offers an on-site training course and workshop.

The workshop includes a lecture with practical examples of the capacities of Molcode Toolbox and modern computational chemistry in the field of molecular design and drug development.

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 four easy steps/clicks (see "Four 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
  a) properties
  b) descriptors
  c) compounds
  d) 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.

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.