7th French-Japanese Workshop on Computational Methods in Chemistry - 2d and 3rd July
ID Speaker Title
P1 Hitoshi GOTO Development of Organometallic Force Field for Soft Crystal
P2 Yuta HORI Theoretical study for methane oxidation by dicopper complex
P3 Francois BERENGER Combining a bisector tree with the Tanimoto distance for similarity searches and beyond
P4 Masashi SAITO Theoretical study on methane activation on binary alloys : An informatics approach to catalyst design
P5 Yoshihiro YAMANISHI Predicting drug side-effect profiles from the integration of chemical and biological spaces
P6 Killian DEUR State-averaged multiconfigurational density-functional theory based on ensembles and range separation
P7 Bruno SENJEAN New Alternative Embedding Method applied on Model Hamiltonian
P8 Marta GLAVATSKIKH Modeling of complex reaction data : the case of tautomeric equilibria
P9 Yuliana ZABOLOTNA Generative Topographic Mapping in Virtual Screening : why ensemble of maps is needed ?
P10 Timur GIMADIEV Reaction data treatment by means of Condensed graph of reaction
P11 Priscila da S. F. C. GOMES Rescoring docking poses by graph matching of protein–ligand interactions : lessons learned from the D3R Grand Challenges
P12 Célien JACQUEMARD Fragment docking : Pose selection by consensus references binding mode
P13 Florian KOENSGEN Discrimination of G–protein coupled receptors and their conformational states using intramolecular interaction
P14 Boris SATTAROV Deep Learning and Generative Topographic Mapping tandem in de novo design of biologically active compounds
P15 Filippo LUNGHINI, Philippe GANTZER New QSAR Models Concerning (Eco)Toxicological Endpoints : Acute toxicity, Bioaccumulation and Biodegradability
P16 Viet-Khoa TRAN-NGUYEN Generation and virtual screening of protein-based cavity pharmacophores : A prospective study
P17 Guillaume PAGES Analytical Symmetry in Large Macromolecular Assemblies
P18 Maria KADUKOVA Knowledge-based prediction of protein-ligand interactions
P19 Djamila BOUGHENAYA Computational study of Nuclear Receptor PPARγ : implications of pathological mutations on the structural dynamics
P20 Bruno SIMÕES DE ALMEIDA Analysis of the Structural Dynamics of the Androgen Receptor Ligand-Binding Domain