Didier Rognan

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 26

Top Topics

Machine Learning

Molecular Dynamics

Protein Protein

Top Venues

Journal of chemical information and modeling

Journal of medicinal chemistry

Communications chemistry

Journal of computer-aided molecular design

This page only lists publications with an associated author ORCID identifier.

Publications

François Sindt, Anthony Seyller, Merveille Eguida, Didier Rognan
Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces. ACS central science 10 (3) (2024)
Merveille Eguida, Guillaume Bret, François Sindt, Fengling Li, Irene Chau, Suzanne Ackloo, Cheryl Arrowsmith, Albina Bolotokova, Pegah Ghiabi, Elisa Gibson, Levon Halabelian, Scott Houliston, Rachel J Harding, Ashley Hutchinson, Peter Loppnau, Sumera Perveen, Almagul Seitova, Hong Zeng, Matthieu Schapira, Didier Rognan
Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2. Journal of chemical information and modeling (2024)
François Sindt, Anthony Seyller, Merveille Eguida, Didier Rognan
Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces. ACS central science 10 (3) (2024)
Merveille Eguida, Guillaume Bret, François Sindt, Fengling Li, Irene Chau, Suzanne Ackloo, Cheryl Arrowsmith, Albina Bolotokova, Pegah Ghiabi, Elisa Gibson, Levon Halabelian, Scott Houliston, Rachel J Harding, Ashley Hutchinson, Peter Loppnau, Sumera Perveen, Almagul Seitova, Hong Zeng, Matthieu Schapira, Didier Rognan
Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2. Journal of chemical information and modeling 64 (13) (2024)
Romain Hany, Jean-Philippe Leyris, Guillaume Bret, Sylvie Mallié, Chamroeun Sar, Maxime Thouaye, Abdallah Hamze, Olivier Provot, Pierre Sokoloff, Jean Valmier, Pascal Villa, Didier Rognan
High-Throughput Screening for Extracellular Inhibitors of the FLT3 Receptor Tyrosine Kinase Reveals Chemically Diverse and Druggable Negative Allosteric Modulators. ACS chemical biology 17 (3) (2022)
Merveille Eguida, Didier Rognan
Estimating the Similarity between Protein Pockets. International journal of molecular sciences 23 (20) (2022)
Mikhail Volkov, Joseph-André Turk, Nicolas Drizard, Nicolas Martin, Brice Hoffmann, Yann Gaston-Mathé, Didier Rognan
On the Frustration to Predict Binding Affinities from Protein-Ligand Structures with Deep Neural Networks. Journal of medicinal chemistry 65 (11) (2022)
Merveille Eguida, Christel Schmitt-Valencia, Marcel Hibert, Pascal Villa, Didier Rognan
Target-Focused Library Design by Pocket-Applied Computer Vision and Fragment Deep Generative Linking. Journal of medicinal chemistry 65 (20) (2022)
Elena Shanina, Sakonwan Kuhaudomlarp, Eike Siebs, Felix F Fuchsberger, Maxime Denis, Priscila da Silva Figueiredo Celestino Gomes, Mads Hartvig Clausen, Peter H Seeberger, Didier Rognan, Alexander Titz, Anne Imberty, Christoph Rademacher
Targeting undruggable carbohydrate recognition sites through focused fragment library design. Communications chemistry 5 (1) (2022)
Elena Shanina, Sakonwan Kuhaudomlarp, Eike Siebs, Felix F Fuchsberger, Maxime Denis, Priscila da Silva Figueiredo Celestino Gomes, Mads Hartvig Clausen, Peter H Seeberger, Didier Rognan, Alexander Titz, Anne Imberty, Christoph Rademacher
Targeting undruggable carbohydrate recognition sites through focused fragment library design. Communications chemistry 5 (1) (2022)
Mariana Perebyinis, Didier Rognan
Overlap of On-demand Ultra-large Combinatorial Spaces with On-the-shelf Drug-like Libraries. Molecular informatics (2022)
Merveille Eguida, Didier Rognan
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision. Journal of cheminformatics 13 (1) (2021)
Eike Siebs, Elena Shanin, Sakonwan Kuhaudomlarp, Priscila da Silva Figueiredo Celestino Gomes, Cloé Fortin, Peter H Seeberger, Didier Rognan, Christoph Rademacher, Anne Imberty, Alexander Titz
Targeting the Central Pocket of the Pseudomonas aeruginosa Lectin LecA. Chembiochem : a European journal of chemical biology (2021)
Viet-Khoa Tran-Nguyen, Guillaume Bret, Didier Rognan
True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the Better. Journal of chemical information and modeling 61 (6) (2021)
Sakonwan Kuhaudomlarp, Eike Siebs, Elena Shanin, Jérémie Topin, Ines Joachim, Priscila da Silva Figueiredo Celestino Gomes, Annabelle Varrot, Didier Rognan, Christoph Rademacher, Anne Imberty, Alexander Titz
Non-Carbohydrate Glycomimetics as Inhibitors of Calcium(II)-Binding Lectins. Angewandte Chemie (International ed. in English) 60 (15) (2021)
Viet-Khoa Tran-Nguyen, Didier Rognan
Benchmarking Data Sets from PubChem BioAssay Data: Current Scenario and Room for Improvement. International journal of molecular sciences 21 (12) (2020)
Merveille Eguida, Didier Rognan
A Computer Vision Approach to Align and Compare Protein Cavities: Application to Fragment-Based Drug Design. Journal of medicinal chemistry 63 (13) (2020)
Viet-Khoa Tran-Nguyen, Célien Jacquemard, Didier Rognan
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening. Journal of chemical information and modeling 60 (9) (2020)
Florian Koensgen, Franck Da Silva, Didier Rognan, Esther Kellenberger
Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns. Journal of chemical information and modeling 59 (9) (2019)
Viet-Khoa Tran-Nguyen, Franck Da Silva, Guillaume Bret, Didier Rognan
All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening. Journal of chemical information and modeling 59 (1) (2019)
Juliette Fremaux, Claire Venin, Laura Mauran, Robert Zimmer, Florian Koensgen, Didier Rognan, Stavroula Bitsi, Maria A Lucey, Ben Jones, Alejandra Tomas, Gilles Guichard, Sébastien R Goudreau
Ureidopeptide GLP-1 analogues with prolonged activity in vivo via signal bias and altered receptor trafficking. Chemical science 10 (42) (2019)
Célien Jacquemard, Viet-Khoa Tran-Nguyen, Malgorzata N Drwal, Didier Rognan, Esther Kellenberger
Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses. Molecules (Basel, Switzerland) 24 (14) (2019)
Franck Da Silva, Guillaume Bret, Leandro Teixeira, Claudio F Gonzalez, Didier Rognan
Exhaustive Repertoire of Druggable Cavities at Protein-Protein Interfaces of Known Three-Dimensional Structure. Journal of medicinal chemistry 62 (21) (2019)
Priscila da Silva Figueiredo Celestino Gomes, Franck Da Silva, Guillaume Bret, Didier Rognan
Ranking docking poses by graph matching of protein-ligand interactions: lessons learned from the D3R Grand Challenge 2. Journal of computer-aided molecular design 32 (1) (2017)
Franck Da Silva, Jeremy Desaphy, Didier Rognan
IChem: A Versatile Toolkit for Detecting, Comparing, and Predicting Protein-Ligand Interactions. ChemMedChem 13 (6) (2017)
Inna Slynko, Franck Da Silva, Guillaume Bret, Didier Rognan
Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015. Journal of computer-aided molecular design 30 (9) (2016)