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2020 – today
- 2024
[j33]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:
Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2. J. Chem. Inf. Model. 64(13): 5344-5355 (2024)- 2021
- [j32]Merveille K. I. Eguida, Didier Rognan:
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision. J. Cheminformatics 13(1): 90 (2021) - [j31]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. J. Chem. Inf. Model. 61(6): 2788-2797 (2021) - 2020
- [j30]Viet-Khoa Tran-Nguyen, Célien Jacquemard, Didier Rognan:
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening. J. Chem. Inf. Model. 60(9): 4263-4273 (2020)
2010 – 2019
- 2019
- [j29]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. J. Chem. Inf. Model. 59(1): 573-585 (2019) - [j28]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. J. Chem. Inf. Model. 59(9): 3611-3618 (2019) - 2018
- [j27]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. J. Comput. Aided Mol. Des. 32(1): 75-87 (2018) - 2016
- [j26]Inna Slynko, Franck Da Silva, Guillaume Bret, Didier Rognan:
Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015. J. Comput. Aided Mol. Des. 30(9): 669-683 (2016) - 2015
- [j25]Franck Da Silva, Jérémy Desaphy, Guillaume Bret, Didier Rognan:
IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein-Protein Interfaces. J. Chem. Inf. Model. 55(9): 2005-2014 (2015) - [j24]Jérémy Desaphy, Guillaume Bret, Didier Rognan, Esther Kellenberger:
sc-PDB: a 3D-database of ligandable binding sites - 10 years on. Nucleic Acids Res. 43(Database-Issue): 399-404 (2015) - 2014
- [j23]Jérémy Desaphy, Didier Rognan:
sc-PDB-Frag: A Database of Protein-Ligand Interaction Patterns for Bioisosteric Replacements. J. Chem. Inf. Model. 54(7): 1908-1918 (2014) - [j22]Joffrey Gabel, Jérémy Desaphy, Didier Rognan:
Beware of Machine Learning-Based Scoring Functions - On the Danger of Developing Black Boxes. J. Chem. Inf. Model. 54(10): 2807-2815 (2014) - 2013
- [j21]Jérémy Desaphy, Eric Raimbaud, Pierre Ducrot, Didier Rognan:
Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs. J. Chem. Inf. Model. 53(3): 623-637 (2013) - [j20]Vladimir I. Chupakhin, Gilles Marcou, Igor I. Baskin, Alexandre Varnek, Didier Rognan:
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints. J. Chem. Inf. Model. 53(4): 763-772 (2013) - [j19]Jamel Meslamani, Ricky Bhajun, François Martz, Didier Rognan:
Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow. J. Chem. Inf. Model. 53(9): 2322-2333 (2013) - 2012
- [j18]Jamel Meslamani, Jiabo Li, Jon M. Sutter, Adrian Stevens, Hugues-Olivier Bertrand, Didier Rognan:
Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling. J. Chem. Inf. Model. 52(4): 943-955 (2012) - [j17]Jérémy Desaphy, Karima Azdimousa, Esther Kellenberger, Didier Rognan:
Comparison and Druggability Prediction of Protein-Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes. J. Chem. Inf. Model. 52(8): 2287-2299 (2012) - [j16]Noé Sturm, Jérémy Desaphy, Ronald J. Quinn, Didier Rognan, Esther Kellenberger:
Structural Insights into the Molecular Basis of the Ligand Promiscuity. J. Chem. Inf. Model. 52(9): 2410-2421 (2012) - 2011
- [j15]Jamel Meslamani, Didier Rognan, Esther Kellenberger:
sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins. Bioinform. 27(9): 1324-1326 (2011) - [j14]Jamel Meslamani, Didier Rognan:
Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel. J. Chem. Inf. Model. 51(7): 1593-1603 (2011) - 2010
- [j13]Nathanael Weill, Didier Rognan:
Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein-Ligand Binding Sites. J. Chem. Inf. Model. 50(1): 123-135 (2010)
2000 – 2009
- 2009
- [j12]Nathanael Weill, Didier Rognan:
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. 49(4): 1049-1062 (2009) - 2008
- [j11]Esther Kellenberger, Nicolas Foata, Didier Rognan:
Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems. J. Chem. Inf. Model. 48(5): 1014-1025 (2008) - [j10]Caterina Barillari, Gilles Marcou, Didier Rognan:
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. 48(7): 1396-1410 (2008) - 2007
- [j9]Gilles Marcou, Didier Rognan:
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints. J. Chem. Inf. Model. 47(1): 195-207 (2007) - 2006
- [j8]Mireille Krier, Guillaume Bret, Didier Rognan:
Assessing the Scaffold Diversity of Screening Libraries. J. Chem. Inf. Model. 46(2): 512-524 (2006) - [j7]Esther Kellenberger, Pascal Muller, Claire Schalon, Guillaume Bret, Nicolas Foata, Didier Rognan:
sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank. J. Chem. Inf. Model. 46(2): 717-727 (2006) - 2004
- [j6]Caterina Bissantz, Antoine Logean, Didier Rognan:
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. 44(3): 1162-1176 (2004) - 2002
- [j5]Antoine Logean, Didier Rognan:
Recovery of known T-cell epitopes by computational scanning of a viral genome. J. Comput. Aided Mol. Des. 16(4): 229-243 (2002) - 2001
- [j4]Didier Rognan, Seema Mukhija, Gerd Folkers, Oliver Zerbe:
NMR-restrained docking of a peptidic inhibitor to the N-terminal domain of the phosphoenolpyruvate: sugar phosphotransferase enzyme I. J. Comput. Aided Mol. Des. 15(2): 103-115 (2001) - 2000
- [j3]Didier Rognan, Anette Stryhn, Lars Fugger, Stig Lyngbæk, Jan Engberg, Peter Sejer Andersen, Søren Buus:
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. 14(1): 53-69 (2000) - [j2]Didier Rognan, Jan Engberg, Anette Stryhn, Peter Sejer Andersen, Søren Buus:
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. 14(1): 71-82 (2000)
1990 – 1999
- 1997
- [j1]Didier Rognan, Stefan Krebs, Oliver Kuonen, José R. Lamas, José A. López de Castro, Gerd Folkers:
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. 11(5): 463-478 (1997)
Coauthor Index
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