The unique computational expert system Molcode Toolbox is designated for the fast and robust prediction of biomedically and environmentally important properties of chemical compounds and materials. It is based on proprietary methods that map the properties of compounds on large pools of molecular descriptors.
Molcode Toolbox contains proprietary QSAR (Quantitative Structure-Activity Relationship) models developed by Molcode. Within the Molcode Toolbox, a user can load the structures of his own compounds, modify the encoded compounds or create and optimize completely new ones, and predict and analyze their specific properties, as well as create statistical reports for the later analysis. The intuitive and clear user interface allows a user to predict the desired properties of compounds in four easy clicks.
Molcode Toolbox features:
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.
Endpoints
Molcode Toolboxes are custom-fitted with models from diverse medicinal, toxicology, and ADME etc. endpoints. We 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.
Molcode Toolbox Live Webinar Demo. For queries click here
Validation
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.
Technical information:
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.
Publications
For the list of publications of Molcode team members click here
Endpoints encoded to Molcode Toolbox, Medicinal module 2010
MEDICINAL MODULE
Name
R2
Domain
Adenosine A3 receptor inhibition
0.850
diverse hA3AR antagonist candidates
CDK (cyclin-dependent kinase 5) /p25 inhibition
0.801
thiazoles
Anti HIV activity
0.769
2-amino-6-arylsulfonylbenzonitriles and derivates
Antimalarial activity (Plasmodium falciparum) #2
0.708
2,5-diaminobenzophenone deriv
Antimalaria activity (Plasmodium falciparum) #1
0.694
bisbenzamidines
Antitumor activity (cytotoxicity, human lung, EC50)
0.744
tylophorine derivatives
Antitumor activity (cytotoxicity, human lung, IC50)
