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Программное решение для прогнозирования важных биомедицинских свойств химических соединений и материалов
Номер профиля: ТП-119
Аннотация предложения
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.
Описание предложения
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.
Инновационные аспекты предложения
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.
Главные преимущества предложения
Данные отсутствуют
Технологические ключевые слова
Молекулярный дизайн
Медицинские исследования
Клинические исследования и испытания
Вычислительная химия и моделирование
Текущая стадия развития
  • Промышленный образец
Дополнительная информация
Данные отсутствуют
Права интеллектуальной собственности
  • Секретное know-how
Даты и номера имеющихся патентов
Данные отсутствуют
Краткие коды рыночных применений
Биологические науки
  • Медицина, здравоохранение
Рыночные применения
Potential application areas of the technology are:
- innovative solutions and technologies in the field of medicine and medicinal chemistry;
- chemical and biochemical agents for scientific research and technological development;
- drug leads, drug candidates and novel technologies of their development;
- development of new compounds/materials with predetermined properties.
Тип требующегося сотрудничества
  • Техническая кооперация
  • Лицензионное соглашение
Предпочитаемые страны
Данные отсутствуют
Тип искомого партнера
chemical industry, biotech and pharma companies
Область деятельности партнера
molecular engineering, drug discovery, medicinal chemistry
Задачи, стоящие перед партнером
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.
Дополнительная информация
Данные отсутствуют
  • Исследовательский институт /Университет
Размер организации / фирмы
  • < 10 сотрудников
Дата публикации: 2009-10-12 | Вернуться

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