1. Posters and Abstracts

Posters and Abstracts

Strasbourg Summer School - Strasbourg, France, 25 June - 29 June 2018
ID Speaker Title
P1 Arina AFANASYEVA Combination of structure-based and machine learning approaches for developing of selective kinase inhibitors
P2 Valentina AFONINA Ranking of Reaction Condition Applicability Based of Artificial Networks
P3 Francois BERENGER Combining a bisector tree with the Tanimoto distance for similarity searches and beyond
P4 Caroline BUSHDID Agonists of G protein coupled-odorant receptors are predicted from chemical features
P5 Yuliana ZABOLOTNA Generative Topographic Mapping in Virtual Screening : why ensemble of maps is needed ?
P6 Loïc DREANO A relational database structure for fast and efficient mining of molecular interactions in the PDB
P7 Eddy ELISEE Molecular dynamics studies of the variability of ZN-coordination sphere in metallo-β-lactamases.
P8 Héléna A. GASPAR Drug Targetor – Prioritizing Drugs and Targets Using Genetics
P9 Timur GIMADIEV Reaction data treatment by means of Condensed graph of reaction
P10 Marta GLAVATSKIKH Modeling of complex reaction data : the case of tautomeric equilibria
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 Evgeni GRAZHDANKIN Developing probabilistic restraint optimization protocols for comparative modelling in MODELLER
P13 Takafumi INOUE Similarity Analysis on Fatty Acid Synthase Inhibitors Based on Three-Dimensional Electronic Descriptors
P14 Célien JACQUEMARD Fragment docking : Pose selection by consensus references binding mode
P15 Swarit JASIAL How Frequently Are Pan-Assay Interference Compounds Active ?
P16 Kyrylo KLIMENKO R-based application for a pairwise SAR analysis
P17 Florian KOENSGEN Discrimination of G–protein coupled receptors and their conformational states using intramolecular interaction
P18 Ashenafi LEGEHAR IDAAPM : integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data
P19 Yulia D. LOGINOVA The Donor-Acceptor Dichotomy of Isocyanides as Stereoelectronic Chameleons in Radical Additions
P20 Mariia MATVEIEVA Interpretation of QSAR models learned from imbalanced data
P21 Filip MILJKOVIC Exploring Selectivity of Multi-kinase Inhibitors across the Human Kinome
P22 Ikumi MORIKAWA Prediction and Search for Biogenic Amine Receptor Antagonists Based on Electronic-Structure Informatics
P23 Anastasia NIKITINA Virtual screening of small molecule libraries based on antiviral chemical space analysis
P24 Ramil NUGMANOV On-line reaction database cartridge with built-in condensed graph of reaction-based search engine
P25 Sebastian ODDSSON Natural product compound databases. Diversity and applicability analysis for Virtual Screening
P26 Boris SATTAROV Deep Learning and Generative Topographic Mapping tandem in de novo design of biologically active compounds
P27 Melanie SCHNEIDER Improving ligand screening by exploiting structure ensembles and machine learning
P28 Grzegorz SKORACZYŃSKI Predicting likelihood of organic molecules by structure based Markov random field
P29 Conrad STORK Hit Dexter 2.0 : An In Silico Tool for Identifying and Analyzing Frequent Hitters
P30 Viet-Khoa TRAN-NGUYEN Generation and virtual screening of protein-based cavity pharmacophores : A prospective study
P31 Anne TROMELIN Identifying specific binding modes for the ligands of a multi-site GPCR by a 3D-QSAR pharmacophore approach
P32 Filippo LUNGHINI, Philippe GANTZER New QSAR Models Concerning (Eco)Toxicological Endpoints : Acute toxicity, Bioaccumulation and Biodegradability
P33 Pavel POLISHCHUK, Alina KUTLUSHINA Using a new 3D pharmacophore presentation for ligand-based modeling
P34 Alex NYPORKO Free energy profiles of DNA Pol II interaction with matrix-complimentary/non-complimentary nucleotides – umbrella sampling approach
P35 Omer KASPI Visualization of the Photovoltaic Space by Dimension Reduction Methods
P36 William BORT Generative Topographic Mapping for chemical reactions analysis : Evolution of the reaction space between 1976 and 2016
P37 J.B. BROWN Machine learning in drug discovery - are you evaluating your results fairly ?
P38 Arkadii LIN Generative Topographic Mapping approach as a Virtual Screening tool : a benchmarking study
P39 Guillaume BECK Search of new inhibitors of PI3Kδ
P40 Thierry Hanser Applicability domain and confidence in predictions : Towards a more formal framework