Laboratoire de Chémoinformatique – UMR 7140 CNRS
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7th French-Japanese Workshop on Computational Methods in Chemistry
2 July – 3 July 2018, Strasbourg, France
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Author
Title
1
Hitoshi GOTO
Development of Organometallic Force Field for Soft Crystal
2
Yuta HORI
Theoretical study for methane oxidation by dicopper complex
3
Francois BERENGER
Combining a bisector tree with the Tanimoto distance for similarity searches and beyond
4
Masashi SAITO
Theoretical study on methane activation on binary alloys : An informatics approach to catalyst design
5
Yoshihiro YAMANISHI
Predicting drug side-effect profiles from the integration of chemical and biological spaces
6
Killian DEUR
State-averaged multiconfigurational density-functional theory based on ensembles and range separation
7
Bruno SENJEAN
New Alternative Embedding Method applied on Model Hamiltonian
8
Marta GLAVATSKIKH
Modeling of complex reaction data : the case of tautomeric equilibria
9
Yuliana ZABOLOTNA
Generative Topographic Mapping in Virtual Screening : why ensemble of maps is needed ?
10
Timur GIMADIEV
Reaction data treatment by means of Condensed graph of reaction
11
Priscila da S. F. C. GOMES
Rescoring docking poses by graph matching of protein–ligand interactions : lessons learned from the D3R Grand Challenges
12
Célien JACQUEMARD
Fragment docking : Pose selection by consensus references binding mode
13
Florian KOENSGEN
Fragment docking : Pose selection by consensus references binding mode
14
Boris SATTAROV
Deep Learning and Generative Topographic Mapping tandem in de novo design of biologically active compounds
15
Filippo LUNGHINI, Philippe GANTZER
New QSAR Models Concerning (Eco)Toxicological Endpoints : Acute toxicity, Bioaccumulation and Biodegradability
16
Viet-Khoa TRAN-NGUYEN
Generation and virtual screening of protein-based cavity pharmacophores : A prospective study
17
Guillaume PAGES
Analytical Symmetry in Large Macromolecular Assemblies
18
Maria KADUKOVA
Knowledge-based prediction of protein-ligand interactions
19
Djamila BOUGHENAYA
Computational study of Nuclear Receptor PPARγ : implications of pathological mutations on the structural dynamics
20
Bruno SIMÕES DE ALMEIDA
Analysis of the Structural Dynamics of the Androgen Receptor Ligand-Binding Domain