Program Overview
Program
5 oct. 2023
Thursday morning - joint events
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09:15
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Atelier DSChem GDR MaDICS
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09:30
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Frédéric Payan, SensaaS and MoleculArXiv, or the benefits of interdisciplinarity
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10:00
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AG GDR BigDataChim
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11:00
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Coffee break
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11:30
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AG SFCI
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12:30
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Lunch buffet
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13:30
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Opening session
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13:45
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Thierry Langer, Next Generation Pharmacophore Modeling: Tools and Applications
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Session: Ligand-based drug design
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14:30
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Corentin Bedart, Pilot study towards a pan-Canadian virtual chemical library for chemical probe and drug discovery
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14:45
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Damien Geslin, Analysis of the structure-activity relationships from a pharmacophore space. Application to polypharmacology.
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15:00
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Etienne Lehembre, How to interactively guide an expert in a pharmacophore structured space
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15:15
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Regina Pikalyova, Application of molecular cartography to DNA-Encoded Library optimization
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15:30
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Coffee break --- Poster
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16:00
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Fabrizio Costa, Heterogeneous networks integration for disease–gene prioritization with node kernels
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Session : Machine learning / Datamining in chemoinformatics
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16:45
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Youcef Bagdad, Machine learning for the prediction of AmpC $\beta $-lactamase inhibition to design new antimicrobial agents.
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17:00
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Gabriela Falcon-Cano, Development of recursive random forest algorithms to predict the aqueous solubility of new drugs
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17:15
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Tagir Akhmetshin, Construction of order-independent molecular fragments space with vector quantised graph autoencoder
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17:30
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Zeineb Si Chaib, Expanding the Domain of Applicability of Structure-Based Drug Design with IFD-M
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17:45
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Coffee break --- Poster
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18:15
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Dmitri Kireev, Interaction signatures in early-stage drug discovery
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19:30
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Banquet
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6 oct. 2023
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09:00
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Anne Claude Camproux, Structural analysis of targets for characterization of their binding site and flexibility to improve drug partner predictiony
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Session: Structure-based drug design (1)
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09:45
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Marina Botnari, hVKORC1 as a multi-faced target for Allo-Network Modulators Design
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10:00
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François Sindt, Protein-constrained "In Silico" synthesis of ligands from chemical reagent docking poses enables hit identification from ultra-large chemical spaces
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10:15
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Ahmad Elbahnsi, Efflux mechanism and conformational landscape of P-glycoprotein to better rationalize the prediction of inhibitors involved in drug-drug interactions.
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10:30
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Coffee break --- Poster
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11:00
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Dominique Douguet, An overview of approved small-molecule pharmacopeia and what it can bring to drug design
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Session: Structure-based drug design (2)
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11:45
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Luca Chiesa, Detection of ßadrenergic receptor agonists using machine learning and single-ligand dynamic interaction data
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12:00
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Xiaojun Mao, Universal Frags2Drugs (uF2D): a proteome-wide in silico fragment-based ligand design tool
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12:15
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Marc Farag, Structure based pharmacophore and MM-PBSA method: a tool to design small molecules acting as XIAP inhibitors.
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12:30
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Closing session
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