Laboratoire de Chémoinformatique – UMR 7140 CNRS

7th French-Japanese Workshop on Computational Methods in Chemistry
2 July – 3 July 2018, Strasbourg, France

List of posters

1Hitoshi GOTO Development of Organometallic Force Field for Soft Crystal
2Yuta HORI Theoretical study for methane oxidation by dicopper complex
3Francois BERENGERCombining a bisector tree with the Tanimoto distance for similarity searches and beyond
4Masashi SAITOTheoretical study on methane activation on binary alloys : An informatics approach to catalyst design
5Yoshihiro YAMANISHIPredicting drug side-effect profiles from the integration of chemical and biological spaces
6Killian DEURState-averaged multiconfigurational density-functional theory based on ensembles and range separation
7Bruno SENJEANNew Alternative Embedding Method applied on Model Hamiltonian
8Marta GLAVATSKIKHModeling of complex reaction data : the case of tautomeric equilibria
9Yuliana ZABOLOTNAGenerative Topographic Mapping in Virtual Screening : why ensemble of maps is needed ?
10Timur GIMADIEVReaction data treatment by means of Condensed graph of reaction
11Priscila da S. F. C. GOMESRescoring docking poses by graph matching of protein–ligand interactions : lessons learned from the D3R Grand Challenges
12Célien JACQUEMARDFragment docking : Pose selection by consensus references binding mode
13Florian KOENSGENFragment docking : Pose selection by consensus references binding mode
14Boris SATTAROVDeep Learning and Generative Topographic Mapping tandem in de novo design of biologically active compounds
15Filippo LUNGHINI, Philippe GANTZERNew QSAR Models Concerning (Eco)Toxicological Endpoints : Acute toxicity, Bioaccumulation and Biodegradability
16Viet-Khoa TRAN-NGUYENGeneration and virtual screening of protein-based cavity pharmacophores : A prospective study
17Guillaume PAGESAnalytical Symmetry in Large Macromolecular Assemblies
18Maria KADUKOVAKnowledge-based prediction of protein-ligand interactions
19Djamila BOUGHENAYAComputational study of Nuclear Receptor PPARγ : implications of pathological mutations on the structural dynamics
20Bruno SIMÕES DE ALMEIDAAnalysis of the Structural Dynamics of the Androgen Receptor Ligand-Binding Domain