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  • PL 56 (Viikinkaari 5 E)




Research output per year

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Personal profile

Curriculum vitae

Dr. Leo Ghemtio  is working as postdoctoral researcher in computational drug discovery group (CDD) at university of Helsinki since December 2010 as part of the Chemical Biology and Drug Discovery – Biocenter Finland network ( ). Dr. Ghemtio comes from a computer science background and his PhD, conducted at the university of Nancy (France, 2010), was mostly about developing applications for structure based virtual screening. As a postdoctoral researcher, Dr. Ghemtio' research is focused on QSAR/QSPR predictions for pharmacokinetic applications, Virtual screening and protein-ligand molecular docking and Grid computing implementation. He is also responsible for setting up and maintaining CDD IT resources.
Current position

•  Postdoctoral researcher, Centre for drug research (CDR), Faculty of pharmacy - Helsinki, Finland

Biocenter Finland network “Drug Discovery and Chemical Biology” (DDCB) Service research in the field of chemoinformatics. QSAR/QSPR predictions of biological proerties of compounds (especially ADME features) and building the database of small synthetic molecules. Grid computing implementation and unix environment administration. Teaching and PhD/Master students supervision.

Previous professional appointments

•  Research assistant, LORIA - Nancy, France (2006-2010)

Numeric simulation and knowledge-oriented approach for the discovery of new therapeutic molecules.

•  Research engineer, LORIA - Nancy, France (2006)

Virtual Screening Manager for Computational Grids platform development.

•  Research assistant, SANOFI – AVENTIS Strasbourg, France (2006)

Exploratory Research (Drug Design). Automation of a protocol for molecular dynamics followed by docking of small molecules and its application on several families of proteins such as the proteases and kinases.

•  Research assistant, Louis Pasteur University - Strasbourg, France (2005)

IGBMC ( Institute of Genetics and Molecular and Cell Biology). Implementation of a cascade of extraction of the properties for various proteins families and their ligands, and integration into a database. Construction of 3D proteins structures by homology modeling.

Description of research and teaching

Research Interests:

• 3D-QSAR analysis to develop structure-activity hypotheses for designing new drugs. 

• Prediction of ligand-receptor binding interactions

• QSAR/QSPR analysis for ADMET property prediction

• Characterization of molecular similarity

• Virtual screening and protein-ligand molecular docking.

• Design and implementation of protein and ligand databases.

• Statistical analysis and knowledge extraction in proteins and ligands databases.

• Grid computing implementation and  Unix environment administration (clusters, servers, workstations). 

Major teaching duties

•  Faculty of pharmacy - Helsinki, Finland

Teaching in Fundamentals of molecular modeling course (Code: 590287)

•  Faculty of pharmacy - Helsinki, Finland

Introduction to Chemoinformatics and QSAR/QSPR modeling (Code: 590334)

Scientific awards and honours

• Chancellor's Travel Grant (University of Helsinki) for IT Infrastructure & Cloud Computing, Singapore (May 28-31, 2013)

• Competitive  postdoctoral position at CDR (2010)

• Bill & Melinda Gates Foundation Grand Challenges Explorations  Grant (2009)

• National Center for Scientific Research (CNRS  ) PhD Grants (2007, 2008)

Other scientific or academic merits and activities

• Peer review for the journal PLoS ONE

• Peer review for Bentham Science Publishers

• Peer review for Journal of Molecular Modeling

• Peer review for Bentham Science Publishers

Education information

Ph.D. in Chemoinformatics and Computational Chemistry (2010)
Ecole Doctorale Lorraine de Chimie et Physique Moléculaires (Graduate School of Chemistry and Molecular Physics)
Henri Poincaré University – Nancy I, France

Master Degree in Life and Health Science - Structural Biology and Bioinformatics (2006)
Louis Pasteur University - Strasbourg, France

Engineering Degree in Bioinformatics (2005)
Professional Institute of Advanced Life Science and Technology
Louis Pasteur University - Strasbourg, France

Fields of Science

  • 317 Pharmacy

International and National Collaboration Publications and projects within past five years.


Tamoxifen mechanically deactivates hepatic stellate cells via the G protein-coupled estrogen receptor

Cortes, E., Lachowski, D., Rice, A., Thorpe, S. D., Robinson, B., Yeldag, G., Lee, D. A., Ghemtio Wafo, L. A., Rombouts, K. & E. del Río Hernández, A., 18 Apr 2019, In : Oncogene. 38, 16, p. 2910–2922 13 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access

Adenosine analogs bearing phosphate isosteres as human MDO1 ligands

Zhang, Y., Jumppanen, A. M., Maksimainen, M. M., Auno, A. S., Awol, Z., Ghemtio, L., Venkannagari, H., Lehtiö, L., Yli-Kauhaluoma, J., Xhaard, H. & Boije af Gennäs, G., 1 May 2018, In : Bioorganic & Medicinal Chemistry. 26, 8, p. 1588-1597 10 p.

Research output: Contribution to journalArticleScientificpeer-review

Open Access

Predictive classification models and targets identification for betulin derivatives as Leishmania donovani inhibitors

Zhang, Y., Xhaard, H. & Ghemtio, L., 17 Aug 2018, In : Journal of Cheminformatics. 10, 16 p., 40.

Research output: Contribution to journalArticleScientificpeer-review

Open Access

A structure-activity relationship study of ABCC2 inhibitors

Wissel, G., Deng, F., Kudryavtsev, P., Ghemtio, L., Wipf, P., Xhaard, H. & Kidron, H., 30 May 2017, In : European Journal of Pharmaceutical Sciences. 103, p. 60-69 10 p.

Research output: Contribution to journalArticleScientificpeer-review

Structural Isosteres of Phosphate Groups in the Protein Data Bank

Zhang, Y., Borrel, A., Ghemtio, L., Regad, L., Boije af Gennäs, G., Camproux, A-C., Yli-Kauhaluoma, J. & Xhaard, H., Mar 2017, In : Journal of Chemical Information and Modeling. 57, 3, p. 499-516 18 p.

Research output: Contribution to journalArticleScientificpeer-review


Drug discovery and chemical biology

Urtti, A., Ghemtio, L. & Hagström, M.


Project: Research project


  • 1 Organisation and participation in conferences, workshops, courses, seminars

254th American Chemical Society National Meeting & Exposition

Alexandre Borrel (Speaker: Presenter), Yuezhou Zhang (New classification), Leo Aymar Ghemtio Wafo (New classification), Leslie Regad (New classification), Per Gustav Boije af Gennäs (New classification), Anne-Claude Camproux (New classification), Jari Tapani Yli-Kauhaluoma (Attendee), Henri Guillaume Michel Xhaard (New classification)
20 Aug 201724 Aug 2017

Activity: Participating in or organising an event typesOrganisation and participation in conferences, workshops, courses, seminars