| ID |
Speaker |
Title |
| P1 |
Alexandre Borrel |
Druggability prediction performances related to different pocket estimations |
| P2 |
Cheima Snani |
Prediction of retention indices polycyclic aromatic hydrocarbons in gas chromatography |
| P3 |
Gennadiy Poda |
In Silico Design of Inhibitors as Potential Therapeutics for Multiple Myeloma and Leukemias |
| P4 |
Ivan Čmelo |
Chemical space mining for new glucocorticoid receptor agonists |
| P5 |
Gilles Marcou |
Predicting reaction conditions for Michael reactions |
| P6 |
Mahendra Awale |
Perception of 3D-Molecular Shape and Pharmacophores from
2D-Structures Using Atom Pair Fingerprints |
| P7 |
Ayana Dagan-Wiener |
Getting better at predicting bitter |
| P8 |
Ricardo Visini |
Investigation of the structure of LecA and multivalent ligands with crystallography and MD simulation |
| P9 |
Tomáš Raček |
NEEMP – Tool for parameterization of empirical charge calculation method EEM |
| P10 |
Vigneshwari Subramanian |
Visually interpretable models of kinase selectivity related features derived from field-based proteochemometrics |
| P11 |
Francois Berenger |
A rotation-translation invariant molecular descriptor and its use in ligand-based virtual screening |
| P12 |
Abraham Yosipof |
Data Mining and Machine Learning Tools for Combinatorial Material Science of All-Oxide Photovoltaic Cells |
| P13 |
Ainoleena Turku |
Screening for small molecule ligands to a peptide binding GPCR |
| P14 |
Maykel Cruz-Monteagudo |
Probing the Hypothesis of SAR Continuity Restoration by Activity Cliffs Removal in QSAR Modeling |
| P15 |
Maykel Cruz-Monteagudo |
Toward the computer-aided discovery of FabH inhibitors. Do predictive QSAR models ensure high quality virtual screening performance ? |
| P16 |
Carla Jamous Delépée |
Nonpeptide ligands of Arginine Vasopressin receptor (V2R) : Docking study and conformational analysis |
| P17 |
Houari Soltani |
Piperazine : Synthesis and molecular modeling |
| P18 |
Hakem Atmane |
Molecular Modeling Study of Diazinon and its adsorption On Montmorillonite |
| P19 |
Franck Da Silva |
PPIome – 3D mapping of protein-protein interfaces : Druggable cavity detection and ligand design |
| P20 |
Mélaine A. Kuenemann |
An exploration of the 3D chemical space has highlighted a shape profile for the compounds intended to orthosterically inhibit protein-protein interactions. |
| P21 |
Alban Lepailleur |
Peptide and non-peptide ligands of the Urotensin Receptor. Conformational analysis and definition of pharmacophores. |
| P22 |
Giuseppe Felice Mangiatordi |
A new gating site in Human Aquaporin-4 : insights from Molecular Dynamics simulations |
| P23 |
Miriam Mathea |
Comparison of Different Measures for the Domain of Applicability of Classification Models |
| P24 |
Joshua Meyers |
Investigating the Conformational Diversity of Endogenous Ligands |
| P25 |
Matthieu Montes |
Udock, the Interactive Docking Entertainment System |
| P26 |
Nathalie Lagarde |
NRLiSt BDB : the manually curated Nuclear Receptors Ligands and Structures Benchmarking Database |
| P27 |
Nicolas Bosc |
Broad profiling prediction of protein kinase inhibitors via Kinochemometrics approach |
| P28 |
Petr Čech |
Automatic workflow for the classification of local DNA conformations |
| P29 |
Priyanka Banerjee |
ProTox : A web server for the in silico prediction of rodent oral toxicity |
| P30 |
Regina Politi |
Prediction of binding affinity and efficacy of thyroid hormone receptor ligands using QSAR and structure based modeling methods |
| P31 |
Leona Šerá |
Pump-Probe Molecular Dynamics Simulations of Allosteric Proteins in GROMACS |
| P32 |
Annkathrin Weißenborn |
A Novel Approach to Quantify Data Set Topology |
| P33 |
Anne Tromelin |
In silico study of correspondences between odors descriptions linked to common features of aromas compounds |
| P34 |
Kely M.Turra |
4D-QSAR of a set of novel β-N-biaryl ether sulfonamide-based hydroxamates for MMP9-inhibition |
| P35 |
Milan Voršilák |
Scaffold analysis of environmental and drug discovery databases |
| P36 |
Xian Jin |
Peptide Database Analysis via 3D Shape Fingerprint |
| P37 |
Birgit Viira |
Structure motifs in HIV1 RT ligand data published in the literature |
| P38 |
Geoffrey Gabel |
Beware of machine-learning based scoring functions – On the danger of developing black boxes. |
| P39 |
Stéphane Azoulay |
Rational design of ligands targeting GPCR heterodimers – application to V1B CRHR1 dimer in the treatment of stress, anxiety and depression |
| P40 |
Jérémy Desaphy |
IChem : A toolkit for Fingerprinting cavities and protein-ligand complexes |
| P41 |
Guillaume Poezevara |
Automatic Discovery of Molecular Graph Patterns Inhibiting Multiple Drug Transporters |
| P42 |
Esther Kellenberger |
sc-PDB : a 3D-database of druggable binding sites |
| P43 |
Esther Kellenberger |
Similarity between biosynthetic enzymes and druggable proteins captured by 3D-computing approach |
| P44 |
Dragos Horvath |
S4MPLE – Sampler For Multiple Protein-Ligand Entities : Simultaneous docking of several entities. |
| P45 |
Dragos Horvath |
Computational chemogenomics - is it more than inductive transfer ? |
| P46 |
Pavel Davidovich |
New IL-36 cytokine receptor inhibitors |
| P47 |
Giovanni Cincilla |
Validation of Pythia’s target prediction |
| P48 |
Siti Zuraidah |
Mohamad-Zobir Global Mapping of Traditional Chinese Medicine (TCM) Into Bioactivity Space Improves Mechanistic Understanding and Discovers Relationships Between Medicinal Classes |
| P49 |
Gunther Stahl |
Protein active site comparison with SiteHopper : phylogeny to polypharmacology |
| P50 |
José-Manuel Gally |
Development of an universal workflow for the preparation of molecular databases for Virtual Screening |
| P51 |
Héléna Gaspar |
GTM Applicability Domain for Classification and Regression models |
| P52 |
Philipp-Maximilian Jacob |
Synthesis Route Optimisation Using The Network Of Organic Chemistry |
