QSAR-NLSD · Quantitative structure activity relationships using novel linguistic and steric descriptors
6РП — Действия „Мария Кюри“
- Период
- 2005-09-01 → 2008-08-31
- Финансиране от ЕС
- 0 €
- Участници
- 2
- Схема
- OIF
Линиите свързват координатора с партньорите. За проекти отпреди 2014 г. CORDIS не винаги дава точни координати. Тези точки са на ниво град или държава.
Накратко на български
Връзката между структурата на молекулите и техните свойства се анализира чрез нови езикови и пространствени описателни характеристики, например при замърсители, предизвикващи биолуминесценция. Това помага за по-бързото откриване на вещества за измерване на екологичното замърсяване и създаването на нови материали.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Цел на проекта
In 1996 during my one-year long stay to Japan I have proposed to apply Czech academic software GUHA to QSAR. Our Czech Japanese team used fingerprint descriptors for characterisation of important structural parts of molecules, processed by GUHA. In fact, our approach rests in phenomenological description as an alternative to molecular modelling. GUHA automatically generates hypotheses from empirical data and is several orders of magnitude faster, more productive and cheaper than classical modelling software see Halova et al.: QSAR 17(1998), 37-39. Until now I have performed coding of planar chemical formulae, what is the main weak point of the method.Therefore, the main aim of training and reintegration phases in Moscow and Bonn is to obtain experience in molecular modelling and 3D-QSAR based on steric approach and also on linguistic descriptors. We will use two data sets and try to determine reasons for bioluminescence of pollutants and to select pollutants causing bioluminescence suitable for measurement of environmental pollution (the inverse task to the previous item - inverse QSAR). Other results will be recommendations for syntheses of potential modulators of multi-drug resistance. We also intend to utilise data mining in pharmaceutical databases using linguistic descriptors from IUPAC chemical terminology.The mentioned approach is applicable also beyond the scope of biological sciences. Innovative spin off towards the Quantitative Property-Property Relationships (QPPR) in computer aided material design (spectral and other physico - chemical properties of solid samples in the Inst. of Inorganic Chemistry AS CR). A fellowship granted would have a positive impact on my future career development. It would increase my chance to set up prospective studies of QPPR at my home institution, to lecture on QSAR at the Prague University of Chemical Technology and to continue more intensively in tuition of PhD students in the interdisciplinary field of QSAR.
Оригинален текст от CORDIS (на английски).
Участници
- PHARMACEUTICAL INSTITUTE, RHEINISCHE FRIEDRICH -WILHELMS-UNIVERSITÄT BONNКоординаторНиво градГермания
- M.V.LOMONOSOV MOSCOW STATE UNIVERSITYНиво граднепознат регион
Връзки
Данни: CORDIS, © Европейски съюз