Research Group Tetko

Major External Funding

ERA CVD Cardio-Oncology

Cardiac dysfunction leading to heart failure can result from anticancer treatments. Indeed, there are neither any effective cardioprotective drugs, nor accurate early detection methods for cardiotoxicity. The ultimate goal of the Cardio-Oncology consortium is to minimize adverse cardiotoxic effects of anticancer treatments, which will enable clinicians to fully exploit the benefits of modern cancer therapy. The development of novel and more effective and safe cardio-protective therapeutics will reduce the risk of mortality and improve quality of life of patients with anticancer drug-induced cardiotoxicity. In addition, by identifying novel and reliable biomarkers for early detection of cardiotoxicity, the consortium ensures that treatment with the novel cardio-protective therapeutic will be specifically used in high-risk patient subgroups who will benefit most.

Horizon2020 MSC ITN BIGCHEM 2016-2019 (Project Coordinator)

BIGCHEM (BIG data in CHEMistry) is a Marie Skodowska-Curie Innovative Training Network (ITN) for Early Stage Researchers (ESR) funded by the European Commission under the H2020 Programme. The BIGCHEM ITN will provide a comprehensive and cross-disciplinary structured curriculum for doctoral students in large chemical data analysis using machine-learning, computational chemistry and chemoinformatics methods. The innovative research program will be implemented with the target users, large pharma companies and SMEs, which generate and analyse large chemical data. BIGCHEM is a collaborative action of 9 groups in 5 countries from academia and pharmaceutical industry. The complementary expertise of partners in different aspect of large chemical data, including data production, data security, analysis, and development of theoretical methods is the basis of the research topics and allocation of individual tasks and resources. The project will train ten Early Stage Researchers (ESR). Each ESR will spend at least 50% of time with industrial partners and will be employed for 36 months in total (18 months with academic partner and 18 months with industrial partner or vice versa). The ESRs are enrolled in the respective Universities and study towards their PhD degrees.

FP7 CADASTER 2008-2012 (WP Leader)

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CADASTER aims at providing the practical guidance to integrated risk assessment by carrying out a full hazard and risk assessment for chemicals belonging to four compound classes. A Decision Support System (DSS) will be developed that will be updated on a regular basis in order to accommodate and integrate the alternative methods mentioned above. Operational procedures will be developed, tested, and disseminated that guide a transparent evaluation of four classes of emerging chemicals, explicitly taking account of variability and uncertainty in data and in models. QSAR models will be developed and validated, also externally, according to the OECD principles for the validation of QSAR. The prediction of data for chemicals of the four selected classes, belonging to the applicability domain of the developed models, will be used for hazard and risk assessment, when experimental data are lacking. The main goal is to exemplify the integration of information, models and strategies for carrying out safety-, hazard- and risk assessments for large numbers of substances. Real risk estimates will be delivered according to the basic philosophy of REACH of minimizing animal testing, costs, and time. CADASTER will show how to increase the use of non-testing information for regulatory decision whilst meeting the main challenge of quantifying and reducing uncertainty.

FP7 MC ITN ECO 2009-2013 (Project Coordinator)

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The approaches, methodology and principles of the evaluation of the environmental risk of substances (and thus the required computational models) will be different for different classes of chemicals and strongly depend on their specific modes of action, specific modes of entry in the environment, their bioavailability and persistence. Thus, different techniques and methodologies will be required to provide compound-specific risk assessment. There is a large number of outgoing and completed EU and national projects devoted to these matters. Frequently during such projects new interesting ideas and problems appear which initially were not included and thus could not be tackled within the original projects. The ECO students will be attached to these projects, with topics of their research extending the scopes of original proposals but are all within the scope of this ITN. Thus, from one side these fellows will be directly involved in the on-going projects and will get training within them. From another side, these students will get additional training during schools, workshops and visits to laboratories of project partners within the ECO. This will enable cross-talk and collaboration not only between students and their mentors but also between the other participants of the attached grants, and that is the second main objective of this ITN.

GO-Bio 2007-2013

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Die "Gründungsoffensive Biotechnologie" (GO-Bio) wurde 2005 gestartet, um das Gründungsgeschehen in der Biotechnologie wieder zu beleben. Während Ende der 1990er Jahre vergleichsweise viel Wagniskapital zur Verfügung stand, um kommerzialisierbare Ideen frühzeitig aus Hochschulen und Forschungsinstituten auszugründen, so verlangen Investoren mittlerweile eine deutlich stärkere technologische Validierung von Gründungsideen. Akademische Forschungsergebnisse genügen diesen Anforderungen jedoch nur selten. Die Fördermaßnahme "GO-Bio" soll diese Lücke schließen und ist damit ein Prototyp für die häufig geforderte "Validierungsforschung". Gefördert werden gründungsbereite Teams aus den Lebenswissenschaften über maximal zweimal drei Jahre. Das Auswahlverfahren ist zweistufig: Zunächst werden von einer vom BMBF eingesetzten Jury aus einer großen Zahl von Skizzen vielversprechende Ansätze ausgewählt und zur Ausarbeitung eines detaillierten Konzepts einschließlich eines Geschäftsplans aufgefordert. Die überzeugendsten Konzepte werden in einer zweiten Auswahlstufe nach Präsentation durch den Antragsteller vor der Jury von dieser zur Förderung empfohlen. In den ersten drei Auswahlrunden wurden insgesamt 28 Projekte für eine Förderung empfohlen. Mit durchschnittlich 2,2 Millionen Euro allein für die erste dreijährige Projektphase ist die Förderung durch GO-Bio sehr attraktiv. Die meisten der 28 geförderten Projekte befassen sich mit der Entwicklung neuer Arzneimittel bzw. mit Dienstleistungen für die Pharmaentwicklung. Die Entwicklung neuer Medikamente ist besonders langwierig und teuer, worauf andere Gründungsprogramme (z.B. EXIST des BMWi) nicht zugeschnitten sind. Einzelne GO-Bio-Projekte befassen sich aber auch mit Medizintechnik oder Pflanzenschutz.

On-line CHEmical database and Modelling environment (OCHEM)


Alexander von Humboldt-Stiftung 2010-12 and 2016-18

AvH fellowship to Dr. Ekaterina Ratkova (Russia). Dr. Ekaterina Ratkova will be working on development of methodology for advanced ligand docking in solution. It is known that current methods suffer from the lack of solvent effects accounting. Particularly, “structural” water molecules in binding cavity must be routinely included in docking studies since they can regulate the binding event via mediating of protein-ligand interactions. This project is aimed to develop a novel docking approach on the basis of Reference Interaction Site Model, which has a great potential to accurately treat the key water molecules in binding cavity. It will lead to a better prediction of docking energies and ligand poses in the active site that will be important for design of new active molecules. We will develop the new approach using several well-understood test systems based on supramolecular and water-mediated protein- ligand complexes. The method will be further validated for the blind prediction of HIV-1 protease inhibitors using novel experimental data to be generated in collaboration with several groups in STB and HMGU.


AvH fellowship to Dr. Vlad Kholodovych (USA). The goal of proposed project is to adapt and deploy the Shape Signatures technology to create computational models for predicting cardiotoxicity that will find broad utility in diverse drug discovery projects. Firstly, Shape Signatures (1D and 2D) descriptors will be used to create quantitative (regression) and qualitative (classification) models that predict the cardiotoxicity of query molecules with respect to multiple relevant protein receptors. Secondly, the hybrid models will be constructed by augmenting the Shape Signatures-based descriptors with sets of descriptors (DRAGON descriptors, E-state indices, quantum-chemical descriptors, etc.) selected using automated variable selection methods. The Cardiotoxicity Prediction Models will be integrated within a user-friendly interface as a continuously-maintained web-based resource.