CATALOOP · Closing the loop in stereoselective catalysis with data-driven approaches
„Хоризонт Европа“ — Действия „Мария Склодовска-Кюри“
- Период
- 2025-03-01 → 2029-02-28
- Финансиране от ЕС
- 2 623 812 €
- Участници
- 22
- Схема
- HORIZON-TMA-MSCA-DN
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
Стереоселективният катализ се изследва чрез математически модели, които предвиждат поведението на нови лиганди въз основа на малък брой опити. Този подход прави разработването на химични реакции по-ефективно и помага за по-доброто разбиране на техните механизми.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Цел на проекта
Data-driven methods promise to enable a highly structured approach for the development of asymmetric catalytic reactions, founded both on experimental and computational data. In this new but underdeveloped method, a small number of experiments is performed and that data is used to make a mathematical model to predict how new ligands will behave. Such a model is based on calculated or measured physical descriptors of the ligand, and correlations obtained between enantioselectivity and such descriptors also provide mechanistic insight. In an iterative (“looped”) approach, the model’s predictions are tested experimentally, and fed back to make an improved model, which is again tested experimentally, until satisfactory stereoselectivity and yield is obtained. Importantly, the integration and feedback of computational and experimental data during the research process is a significantly more efficient approach to developing asymmetric catalytic reactions and also provides mechanistic insight as the reaction is developed.The main research aim of this doctoral network is to develop powerful and readily applicable workflows for data-driven development of stereoselective catalysis. Using this data-driven approach requires a fundamentally different experimental workflow to developing catalytic reactions than is currently employed in most research laboratories. Since this requires a fundamental change in the way most experimental groups work, the data-driven approach is not widespread and remains underdeveloped. The next generation of chemists requires training in combined and integrated computational and experimental approaches, both in academia and industry.The main training aim of this doctoral network is to train researchers in comprehensive data-driven experimental approach for realizing challenging asymmetric catalytic methods.
Оригинален текст от CORDIS (на английски).
Участници
- TECHNISCHE UNIVERSITAET CHEMNITZ · ChemnitzКоординаторГермания
- BASF SE · Ludwigshafen Am RheinГермания
- BEN-GURION UNIVERSITY OF THE NEGEV · Beer ShevaИзраел
- BOARD OF GOVERNORS OF THE COLORADO STATE UNIVERSITY SYSTEM · Fort CollinsСъединени щати
- Cortex Organics Ltd · KidlingtonНиво градОбединеното кралство
- EBERHARD KARLS UNIVERSITAET TUEBINGEN · TuebingenГермания
- EXSCIENTIA LIMITED · DUNDEEОбединеното кралство
- JANSSEN CILAG SA · MadridИспания
- Kebotix, Inc · CambridgeСъединени щати
- MERCK ELECTRONICS KGAA · DarmstadtГермания
- MESTRELAB RESEARCH SL · Santiago De CompostelaИспания
- NUVISAN ICB GMBH · BerlinГермания
- RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN · AachenГермания
- RIJKSUNIVERSITEIT GRONINGEN · GroningenНидерландия
- TECHNION - ISRAEL INSTITUTE OF TECHNOLOGY · HaifaИзраел
- TECHNION RESEARCH AND DEVELOPMENT FOUNDATION LTD · HaifaИзраел
- THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD · OxfordОбединеното кралство
- UNIVERSIDAD AUTONOMA DE MADRID · MadridИспания
- UNIVERSIDAD DE SANTIAGO DE COMPOSTELA · Santiago De CompostelaИспания
- UNIVERSITE DE GENEVE · GeneveШвейцария
- UNIVERSITY COLLEGE DUBLIN, NATIONAL UNIVERSITY OF IRELAND, DUBLIN · DublinИрландия
- VERTEX PHARMACEUTICALS (EUROPE) LIMITED · LondonОбединеното кралство
Връзки
Данни: CORDIS, © Европейски съюз