Didier Rognan

38 papers Journal 38
YearRankTypeTitle / Venue / Authors
2026 J jnl
Assessing Boltz-2 Performance for the Binding Classification of Docking Hits.
J. Chem. Inf. Model.
Guillaume Bret, François Sindt, Didier Rognan
2026 J jnl
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2.
J. Chem. Inf. Model.
Oleksandra Herasymenko, Madhushika Silva, Galen J. Correy, Abd Al-Aziz A. Abu-Saleh, Suzanne Ackloo, Cheryl H. Arrowsmith, Alan Ashworth, Fuqiang Ban, Hartmut Beck, Kevin P. Bishop, Hugo J. Bohórquez, Albina Bolotokova, Marko Breznik, Irene Chau, Yu Chen, Artem Cherkasov, Wim Dehaen, Dennis Della Corte, Katrin Denzinger, Niklas Piet Doering, Kristina Edfeldt, Aled M. Edwards, Darren Fayne, Francesco Gentile, Elisa Gibson, Ozan Gökdemir, Anders Gunnarsson, Judith Guenther, John J. Irwin, Jan Halborg Jensen, Rachel J. Harding, Alexander Hillisch, Laurent Hoffer, Anders Hogner, Ashley Hutchinson, Shubhangi Kandwal, Andrea Karlova, Kushal Koirala, Sergei Kotelnikov, Dima Kozakov, Juyong Lee, Soowon Lee, Uta F. Lessel, Sijie Liu, Xuefeng Liu, Peter Loppnau, Jens Meiler, Rocco Moretti, Yurii S. Moroz, Charuvaka Muvva, Tudor I. Oprea, Brooks Paige, Amit Pandit, Keunwan Park, Gennady Poda, Mykola V. Protopopov, Vera Pütter, Rahul Ravichandran, Didier Rognan, Edina Rosta, Yogesh Sabnis, Thomas Scott, Almagul Seitova, Purshotam Sharma, François Sindt, Minghu Song, Casper Steinmann, Rick Stevens, Valerij Talagayev, Valentyna V. Tararina, Olga O. Tarkhanova, Damon Tingey, John F. Trant, Dakota Treleaven, Alexander Tropsha, W. Patrick Walters, Jude Wells, Yvonne Westermaier, Gerhard Wolber, Lars Wortmann, Shuangjia Zheng, James S. Fraser, Matthieu Schapira
2025 J jnl
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces.
J. Chem. Inf. Model.
Vladimir Kozyrev, François Sindt, Didier Rognan
2025 J jnl
On the Difficulty to Rescore Hits from Ultralarge Docking Screens.
J. Chem. Inf. Model.
François Sindt, Guillaume Bret, Didier Rognan
2024 J jnl
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson's Disease Associated Protein.
J. Chem. Inf. Model.
Fengling Li, Suzanne Ackloo, Cheryl H. Arrowsmith, Fuqiang Ban, Christopher J. Barden, Hartmut Beck, Jan Beránek, Francois Berenger, Albina Bolotokova, Guillaume Bret, Marko Breznik, Emanuele Carosati, Irene Chau, Yu Chen, Artem Cherkasov, Dennis Della Corte, Katrin Denzinger, Aiping Dong, Sorin Draga, Ian Dunn, Kristina Edfeldt, Aled M. Edwards, Merveille K. I. Eguida, Paul Eisenhuth, Lukas Friedrich, Alexander Fuerll, Spencer S. Gardiner, Francesco Gentile, Pegah Ghiabi, Elisa Gibson, Marta Glavatskikh, Christoph Gorgulla, Judith Guenther, Anders Gunnarsson, Filipp Gusev, Evgeny Gutkin, Levon Halabelian, Rachel J. Harding, Alexander Hillisch, Laurent Hoffer, Anders Hogner, Scott Houliston, John J. Irwin, Olexandr Isayev, Aleksandra Ivanova, Célien Jacquemard, Austin J. Jarrett, Jan H. Jensen, Dmitri Kireev, Julian Kleber, S. Benjamin Koby, David Koes, Ashutosh Kumar, Maria G. Kurnikova, Alina Kutlushina, Uta F. Lessel, Fabian Liessmann, Sijie Liu, Wei Lu, Jens Meiler, Akhila Mettu, Guzel Minibaeva, Rocco Moretti, Connor J. Morris, Chamali Narangoda, Theresa Noonan, Leon Obendorf, Szymon Pach, Amit Pandit, Sumera Perveen, Gennady Poda, Pavel G. Polishchuk, Kristina Puls, Vera Pütter, Didier Rognan, Dylan Roskams-Edris, Christina E. M. Schindler, François Sindt, Vojtech Spiwok, Casper Steinmann, Rick L. Stevens, Valerij Talagayev, Damon Tingey, Oanh Vu, W. Patrick Walters, Xiaowen Wang, Zhenyu Wang, Gerhard Wolber, Clemens Alexander Wolf, Lars Wortmann, Hong Zeng, Carlos A. Zepeda, Kam Y. J. Zhang, Jixian Zhang, Shuangjia Zheng, Matthieu Schapira
2024 J jnl
Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2.
J. Chem. Inf. Model.
Merveille K. I. Eguida, Guillaume Bret, François Sindt, Fengling Li, Irene Chau, Suzanne Ackloo, Cheryl H. 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
2021 J jnl
True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the Better.
J. Chem. Inf. Model.
Viet-Khoa Tran-Nguyen, Guillaume Bret, Didier Rognan
2021 J jnl
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision.
J. Cheminformatics
Merveille K. I. Eguida, Didier Rognan
2020 J jnl
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening.
J. Chem. Inf. Model.
Viet-Khoa Tran-Nguyen, Célien Jacquemard, Didier Rognan
2019 J jnl
All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening.
J. Chem. Inf. Model.
Viet-Khoa Tran-Nguyen, Franck Da Silva, Guillaume Bret, Didier Rognan
2019 J jnl
Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns.
J. Chem. Inf. Model.
Florian Koensgen, Franck Da Silva, Didier Rognan, Esther Kellenberger
2018 J jnl
Ranking docking poses by graph matching of protein-ligand interactions: lessons learned from the D3R Grand Challenge 2.
J. Comput. Aided Mol. Des.
Priscila da Silva Figueiredo Celestino Gomes, Franck Da Silva, Guillaume Bret, Didier Rognan
2016 J jnl
Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015.
J. Comput. Aided Mol. Des.
Inna Slynko, Franck Da Silva, Guillaume Bret, Didier Rognan
2015 J jnl
IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein-Protein Interfaces.
J. Chem. Inf. Model.
Franck Da Silva, Jérémy Desaphy, Guillaume Bret, Didier Rognan
2015 J jnl
sc-PDB: a 3D-database of ligandable binding sites - 10 years on.
Nucleic Acids Res.
Jérémy Desaphy, Guillaume Bret, Didier Rognan, Esther Kellenberger
2014 J jnl
Beware of Machine Learning-Based Scoring Functions - On the Danger of Developing Black Boxes.
J. Chem. Inf. Model.
Joffrey Gabel, Jérémy Desaphy, Didier Rognan
2014 J jnl
sc-PDB-Frag: A Database of Protein-Ligand Interaction Patterns for Bioisosteric Replacements.
J. Chem. Inf. Model.
Jérémy Desaphy, Didier Rognan
2013 J jnl
Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow.
J. Chem. Inf. Model.
Jamel Meslamani, Ricky Bhajun, François Martz, Didier Rognan
2013 J jnl
Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs.
J. Chem. Inf. Model.
Jérémy Desaphy, Eric Raimbaud, Pierre Ducrot, Didier Rognan
2013 J jnl
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints.
J. Chem. Inf. Model.
Vladimir I. Chupakhin, Gilles Marcou, Igor I. Baskin, Alexandre Varnek, Didier Rognan
2012 J jnl
Comparison and Druggability Prediction of Protein-Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes.
J. Chem. Inf. Model.
Jérémy Desaphy, Karima Azdimousa, Esther Kellenberger, Didier Rognan
2012 J jnl
Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling.
J. Chem. Inf. Model.
Jamel Meslamani, Jiabo Li, Jon M. Sutter, Adrian Stevens, Hugues-Olivier Bertrand, Didier Rognan
2012 J jnl
Structural Insights into the Molecular Basis of the Ligand Promiscuity.
J. Chem. Inf. Model.
Noé Sturm, Jérémy Desaphy, Ronald J. Quinn, Didier Rognan, Esther Kellenberger
2011 J jnl
Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel.
J. Chem. Inf. Model.
Jamel Meslamani, Didier Rognan
2011 J jnl
sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins.
Bioinform.
Jamel Meslamani, Didier Rognan, Esther Kellenberger
2010 J jnl
Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein-Ligand Binding Sites.
J. Chem. Inf. Model.
Nathanael Weill, Didier Rognan
2009 J jnl
Development and Validation of a Novel Protein-Ligand Fingerprint To Mine Chemogenomic Space: Application to G Protein-Coupled Receptors and Their Ligands.
J. Chem. Inf. Model.
Nathanael Weill, Didier Rognan
2008 J jnl
Hot-Spots-Guided Receptor-Based Pharmacophores (HS-Pharm): A Knowledge-Based Approach to Identify Ligand-Anchoring Atoms in Protein Cavities and Prioritize Structure-Based Pharmacophores.
J. Chem. Inf. Model.
Caterina Barillari, Gilles Marcou, Didier Rognan
2008 J jnl
Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems.
J. Chem. Inf. Model.
Esther Kellenberger, Nicolas Foata, Didier Rognan
2007 J jnl
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints.
J. Chem. Inf. Model.
Gilles Marcou, Didier Rognan
2006 J jnl
Assessing the Scaffold Diversity of Screening Libraries.
J. Chem. Inf. Model.
Mireille Krier, Guillaume Bret, Didier Rognan
2006 J jnl
sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank.
J. Chem. Inf. Model.
Esther Kellenberger, Pascal Muller, Claire Schalon, Guillaume Bret, Nicolas Foata, Didier Rognan
2004 J jnl
High-Throughput Modeling of Human G-Protein Coupled Receptors: Amino Acid Sequence Alignment, Three-Dimensional Model Building, and Receptor Library Screening.
J. Chem. Inf. Model.
Caterina Bissantz, Antoine Logean, Didier Rognan
2002 J jnl
Recovery of known T-cell epitopes by computational scanning of a viral genome.
J. Comput. Aided Mol. Des.
Antoine Logean, Didier Rognan
2001 J jnl
NMR-restrained docking of a peptidic inhibitor to the N-terminal domain of the phosphoenolpyruvate: sugar phosphotransferase enzyme I.
J. Comput. Aided Mol. Des.
Didier Rognan, Seema Mukhija, Gerd Folkers, Oliver Zerbe
2000 J jnl
Modeling the interactions of a peptide-major histocompatibility class I ligand with its receptors. I. Recognition by two alpha-beta T cell receptors.
J. Comput. Aided Mol. Des.
Didier Rognan, Anette Stryhn, Lars Fugger, Stig Lyngbæk, Jan Engberg, Peter Sejer Andersen, Søren Buus
2000 J jnl
Modeling the interactions of a peptide-major histocompatibility class I ligand with its receptors. II. Cross-reaction between a monoclonal antibody and two alpha-beta T cell receptors.
J. Comput. Aided Mol. Des.
Didier Rognan, Jan Engberg, Anette Stryhn, Peter Sejer Andersen, Søren Buus
1997 J jnl
Fine specificity of antigen binding to two class I major histocompatibility proteins (B*2705 and B*2703) differing in a single amino acid residue.
J. Comput. Aided Mol. Des.
Didier Rognan, Stefan Krebs, Oliver Kuonen, José R. Lamas, José A. López de Castro, Gerd Folkers