Team


Director

Prof. Alexandre Varnek


Professor Alexandre VARNEK

Head of Laboratory

Phone : +33 (0)3 68 85 15 60

e-mail  : varnek@unistra.fr

Master in ChemoInformatics

Researchers

Dr HORVATH D
Dr. Dragos HORVATH

Senior Scientist (DR2 CNRS)

Phone : +33 (0)3 68 85 13 21

e-mail :  dhorvath@unistra.fr

 

Dr MARCOU G
Dr. Gilles MARCOU

Assistant Professor

Phone : +33 (0)3 68 85 13 04

e-mail : g.marcou@unistra.fr

 

Dr Olga Klimchuk
Dr. Olga KLIMCHUK

Engineer

Phone : +33 (0)3 68 85 13 21

E-mail : o.klimchuk@unistra.fr

 

Fanny Bonachera

Dr. Fanny BONACHERA

Research Engineer (IR2 CNRS)

Phone : +33 (0)3 68 85 13 21

E-mail : f.bonachera@unistra.fr

 

PhD students

 

Arkadii LIN

Research project : Big Data analysis using Generative Topographic Mapping approach

E-mail : arkadiyl18@gmail.com 

 

Iuri CASCIUC

Research project : Modélisation chemoinformatique de profils d’activité biologique

E-mail : icasciuc@unistra.fr

 

 

Filippo LUNGHINI

Research project : Développement des modèles QSAR de certaines propriétés physicochimiques

et (eco)toxicologiques d’intérêt industriel.

E-mail : lunghini.filippo@etu.unistra.fr

 

ZABOLOTNA Y

Yuliana ZABOLOTNA

Research project : 

E-mail : yzabolotna@unistra.fr

 

Invited members

Dr. BASKIN II 2005-2018

Dr. Igor BASKIN

From : Moscow State University, Russia

E-mail : igbaskin@gmail.com

  2010-2018

Dr. Timur MADZHIDOV

From : A.M. Butlerov Institute of Chemistry, Kazan Federal University, Russia

E-mail : Timur.Madzhidov@kpfu.ru

Dr Joao Aires de Sousa

2016

Dr. Joao Aires de Sousa

From : New University of Lisbon, Portugal

prof. Jurgen BAJORATH 

2007-2008, 2016

Prof. Jürgen BAJORATH

From : Chair of Life Science Informatics, Bonn-Aachen International, Center for Information Technology, University of Bonn, Germany

Dr. Thierry Langer

2015

Dr. Thierry Langer

From : University of Vienna, Austria

 

2012

Prof. Hiroshi Chuman

From : University of Fukuoka, Japan

Prof. Kimito Funatsu 

2010

Prof. Kimito Funatsu

From : University of Tokyo, Japan

Dr. SOLOV'EV V 2000-2015

Dr. Vitaly SOLOVYEV

From  : Institute of Physical Chemistry, Russian Academy of Sciences (Moscou), Russia

E-mail : solovev-vp@dio.ru

Prof. Gisbert Schneider 

2009

Prof. Gisbert Schneider

From : University of Frankfurt, Germany

Prof. Alexander TROPSHA 

 

Prof. Alexander TROPSHA

From : School of Pharmacy, University of North Carolina at Chapel, USA

Dr. Christoph Steinbeck

2007

Dr. Christoph Steinbeck

From : University of Cologne, Germany

prof. Igor TETKO 

2005

Prof. Igor TETKO

From : Helmholtz Zentrüm Munchen, Germany

prof. Johann GASTEIGER
 

2005

Prof. Johann GASTEIGER

From : University of Erlangen-Nürnberg , Germany

Former students and collaborators

 

Boris SATTAROV (M2 Student, 2018 - 2019)


GANTZER P Philippe GANTZER (M2 Student, 2018 - 2019)

 

 

GIMADIEV T Dr. Timur GIMADIEV (PhD Student, defended 11-07-2018)

Thesis title : Predictive models for kinetic and thermodynamic parameters of reactions

E-mail : timur.gimadiev@gmail.com

 

Marta GLAVATSKIKH

Dr. Marta GLAVATSKIKH (PhD Student, defended 09-07-2018)

Thesis Title : Modeling and visualization of complex chemical data using local descriptors

E-mail : mvglavatskikh@gmail.com

 

Olena MOKSHYNA

Dr. Olena MOKSHYNA (Post-doc, 2017)

Research project : QSPR modeling of electrolytes for Li-batteries

E-mail : olena.mokshyna@upol.cz

 

DELOUIS G 

Dr. Grace DELOUIS (PhD Student, defended 26-09-2017)

Thesis Title : QSPR modelling of technologically interesting solvents : the ionic liquids and the electrolytes for Li-ion batteries

E-mail : gdelouis@unistra.fr

 

SIDOROV P 

Dr. Pavel SIDOROV (PhD Student, defended 25-09-2017)

Thesis Title : Analysis of the chemical space of antimalarial compounds by generative topographie mapping

E-mail : pavel.sidorov@unistra.fr

 

Shilva Kayastha 

Dr. Shilva KAYASTHA (PhD Student, defended 19-09-2017)

Thesis Title : New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction

 

 

Kirill KLIMENKO 

Dr. Kyrylo KLIMENKO (PhD Student, defended 14-03-2017)

Thesis Title : Computer-aided drug design of broad-spectrum antiviral compounds

E-mail : alhimikir@gmail.com

 

Yana Sitnikova 

Gleb SITNIKOVA

Research project : Induction transfer methods, molecular fields kernels

E-mail : jsg08sun@yandex.ru

Aurelie De Luca

Dr. Aurélie DE LUCA (PhD Student, defended 08-09-2015)

Thesis Title : Optimal chemical spaces for similarity searching, classification and modelling of chemical reactions represented by condensed graphs of reactions

E-mail : aurelie.de-luca@unistra.fr

Helena Gaspar

Dr. Héléna Alexandra GASPAR (PhD Student, defended 29-09-2015)

Thesis Title : Cartography of chemical space

E-mail : h.gaspar@unistra.fr or hagaspar@yahoo.fr

 

Dr. RUGGIU F
Dr. Fiorella RUGGIU (PhD Student, defended 22-09-2014)

Thesis Title : Property-enriched fragment descriptors for adaptive QSAR

E-mail : ruggiu.fiorella@gmail.com

Dr. KHRISTOVA T
Dr. Tetiana KHRISTOVA (PhD Student, defended 15-11-2013)

Thesis Title : Computer-aided design of novel antithrombotic agents

 

Dr. MULLER C Dr. Christophe MULLER (PhD Student, defended 24-01-2013)

Thesis subject : Structure-activity relationships for metabolism and toxicity

 

Dr. HOFFER L
Dr. Laurent HOFFER (PhD Student, defended 03-06-2013)

Thesis Title : Development and validation of molecular modeling tool S4MPLE : application to in silico fragment-based drug design, using molecular docking and virtual optimization of fragment-like compounds

 

Dr. OPRISIU I
Dr. Ioana OPRISIU (PhD Student, defended 28-03-2012)

Thesis Title : QSPR modeling of non-additive binary mixtures : application to the azeotropic behaviour

E-mail : ioprisiu@gmail.com

 

KONDRATOVITCH E
Evgeniy KONDRATOVICH

Themes of research : Transductive learning

Dr. CONILLEAU S
Dr. Sebastien CONILLEAU (Post-doc)

Themes of research : Flexible docking

E-mail : sconilleau@gmail.com

Dr. KIREEVA N Dr. Natalia KIREEVA (PhD Student, defended in 2009)

Thesis Title : Ensemble QSPR modeling of stabilities of metal : ligands complexes and melting points of ionic liquids

E-mail : nvkireeva@mail.ru

Dr. GAUDIN C
Dr. Cedric GAUDIN (PhD Student, defended in 2009)

Thesis Title : Inductive transfer of knowledge : QSAR modeling of ADME properties

E-mail : cedric.gaudin2@ulp.u-strasbg.fr

Dr. HOONAKKER F

Dr. Frank HOONAKKER (PhD Student, defended in 2008)

Thesis Title: Condensed graph of reactions, applied to similarity search, classification and modelisation

 E-mail : fh@novalyst.com

Thomas FLEURENTDIDIER


Dr. Thomas FLEURENTDIDIER (PhD Student, defended in 2007)

Thesis Title : Theoretical study of the Ing-Manske reaction : Application to the synthesis of the methyle pyrazepate

E-mail : fleurent@quantix.u-strasbg.fr

Dr. FOURCHES D
Dr. Denis FOURCHES (PhD Student, defended in 2007)

Thesis Title : Ensemble modelling in QSAR/QSPR : Development of new approaches and their applications for "in silico" design of metal binders, ADMETox properties and different biological activities of organic compounds

Dr. CHUPAKHIN V
Dr. Vladimir Chupakhin (Post-doc)

Themes of research : Docking, Protein-Ligand interactions

E-mail : chupvl@gmail.com