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Didier Rognan
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Journal Articles
- 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) - 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) - 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) - 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)
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last updated on 2024-08-23 18:35 CEST by the dblp team
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