Drug Design

Research interests

• 1. Evaluation of virtual screening methods
  - Use of binding site properties as guidelines to optimize drug discovery protocols when several structures of the target are available - Creation of a benchmarking database dedicated to the nuclear receptors ligands and structures (NRLiSt BDB) for structure-based and ligand-based method evaluation and construction of a website for the NRLiSt BDB (http://nrlist.drugdesign.fr) - Importance of the pharmacological profile of nuclear receptors ligands and exploration of better decoys - Correlation between docking scores and experimental binding affinities
• 2. Search of new therapeutic interleukin-6 inhibitors
  - In silico / in vitro hierarchical protocol
• 3. Study of Nuclear Receptors ligands selectivity:
  - Understand molecular and structural features that govern agonism and antagonism potential using 2D/3D descriptors and pharmacophore modeling

• 2014: PhD in Bioinformatics “Virtual screening methods : importance of evaluation and application to the search of new interleukin 6 inhibitors”, GBA Laboratory (EA 4627), CNAM, Paris (Dir. : J.F. Zagury and M. Montes).
• 2010: Master 2, ”Design and Synthesis of Molecules of Pharmaceutical Interest”, Univ. Paris Sud XI
• 2008: Master 1, “Fundamental and applied biology”, University of Caen Basse Normandie (UNICAEN)
• 2004-2009: Pharm. D., UNICAEN

• 1. Lagarde N, Zagury JF, Montes M. “Benchmarking data sets for virtual ligand screening methods: a review” (Just Accepted in J. Chem. Inf.Model.)
• 2. Lagarde N, Zagury JF, Montes, M. “Importance of the pharmacological profile of the bound ligand in enrichment on nuclear receptors: towards the use of experimentally validated decoy ligands”, J. Chem. Inf.Model., 2014, 54(10), 2915-2944.
• 3. Lagarde N, Ben Nasr N, Jérémie A, Guillemain H, Laville V, Labib T, Zagury JF, Montes M. “NRLiSt BDB, the Manually Curated Nuclear Receptors Ligands and Structures Benchmarking Database”, J. Med. Chem., 2014, 57(7), 3117-3125.
• 4. Bordessa A, Keita M, Maréchal X, Formicola L, Lagarde N, Rodrigo J, Bernadat G, Bauvais C, Soulier JL, Dufau L, Milcent T, Crousse B, Reboud-Ravaux M, Ongeri S. “α- and β-Hydrazino acid-based pseudopeptides inhibit the chymotrypsin-like activity of eukaryotic 20S proteasome”, Eur. J.Med.Chem., 2013, 70, 505-524.
• 5. Ben Nasr N*, Guillemain H*, Lagarde N*, Zagury JF, Montes M. “Multiple structures for Virtual Ligand Screening: defining binding sites properties-based criteria to optimize the selection of the query”, J. Chem. Inf.Model., 2013, 53, 293-311. (* equal contribution)
• 6. Cebriàn-Torrejón G, Assad Kahn S, Lagarde N, Castellano F, Leblanc K, Rodrigo J, Molinier-Frenkel V, Rojas de Arias A, Ferreira ME, Thirant C, Fournet A, Figadère B, Chneiweiss H, Poupon E. “Antiproliferative activity of trans-avicennol from Zanthoxylum chiloperone var. angustifolium against human cancer stem cells”, J. Nat. Products, 2012, 75 (2), 257-61.