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Software solution for prediction of biomedically important properties of chemical compounds and materials (09 EE 21C0 3ESX)
An Estonian company has developed powerful technology for the computational design of novel compounds with predefined properties. An accurate assessment of these properties is extremely important for chemical and pharmaceutical industry, also in health, safety and environmental sectors. The company is looking for technical cooperation, subcontracting and/or licencing.
Country: Estonia
Type: OFFER
Date: 19.08.2011
An Estonian company has developed a toolbox software solution for the robust prediction of biomedically important physical, chemical, pharamcodynamic, pharmacokinetic environmental properties of chemical compounds and materials. The toolbox can be used to load 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 toolbox is an expert system 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 high-level ab initio and semi-empirical quantum chemical theory and account for the minute details in the spatial and electronic structures of molecules.
The toolboxes enable the computational prediction of the properties of chemical compounds and in silico molecular design including hit identification, hit-to lead development and lead optimisation.
The toolbox is an unique piece of software as it is compiled according to clients needs - around 200+ endpoints can be chosen from, divided into module packages by characteristics and targets: e.g. ADME module, physiologically-based pharamcokinetic module, anti-ischemia and neuroprotection module, cardiac and vasocontraction module, chemotherapy, antidepression, antiviral, Alzheimer's disease, obesity and diabetes, etc. Each model consists of the predictive models of various endpoints that play important roles in the delivery process of new drug candidates. The technologies have already been successfully used for the identification of drug candidates against CNS diseases and antivirals.
The intuitive and clear user interface allows the user to predict the desired properties of compounds in four easy steps/clicks. 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.
In addition to the software a database is available holding around 300 000 optimized (semi-empirical, ab initio) structures, their respective descriptors and property values.
Innovative Aspects:
There are several advantages of using the software:
- 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.
Degree of development:
Patents/Rights: Secret know-how
Requested Cooperation: License Agreement, Joint further development, Testing of new applications, Adaptation to specific needs, Transfer of knowledge in new raw materials
- Type of partner sought: chemical industry, biotech and pharma companies
- Specific area of activity of the partner: molecular engineering, drug discovery, medicinal chemistry
- Task to be performed by the partner sought: They are looking mainly for technical co-operation in adapting their technology for specific needs and testing of new applications. Subcontracting in testing novel materials is also considered. Licencing agreement is optional.
Type of Organisation:
Status: NEW
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