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MOLCODE TOOLBOX: Software tool for property prediction of chemicals | ||||||||||||||||||||||||||||
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Molcode Toolbox 2.4 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. These pools include thousands of descriptors developed by using quantum chemical theory and accounting for the subtle details in the spatial and electronic structure of molecules. Prior to these calculations, molecular mechanics is used for the conformational search of large compounds. 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. The Toolbox can incorporate models provided by the client and also with models custom-built for the client using client source data. 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. 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. Applicability domain 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. Technical information: Working platforms Microsoft Windows XP or later.
Full details of the Medicinal Module Full details of the Toxicity Module
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