Didier Rognan
Orcid: 0000-0002-0577-641X
According to our database1,
Didier Rognan
authored at least 32 papers
between 1997 and 2021.
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Bibliography
2021
True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the Better.
J. Chem. Inf. Model., 2021
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision.
J. Cheminformatics, 2021
2020
J. Chem. Inf. Model., 2020
2019
All in One: Cavity Detection, Druggability Estimate, Cavity-Based Pharmacophore Perception, and Virtual Screening.
J. Chem. Inf. Model., 2019
Unsupervised Classification of G-Protein Coupled Receptors and Their Conformational States Using IChem Intramolecular Interaction Patterns.
J. Chem. Inf. Model., 2019
2018
Ranking docking poses by graph matching of protein-ligand interactions: lessons learned from the D3R Grand Challenge 2.
J. Comput. Aided Mol. Des., 2018
2016
Docking pose selection by interaction pattern graph similarity: application to the D3R grand challenge 2015.
J. Comput. Aided Mol. Des., 2016
2015
Nucleic Acids Res., 2015
IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein-Protein Interfaces.
J. Chem. Inf. Model., 2015
2014
Beware of Machine Learning-Based Scoring Functions - On the Danger of Developing Black Boxes.
J. Chem. Inf. Model., 2014
sc-PDB-Frag: A Database of Protein-Ligand Interaction Patterns for Bioisosteric Replacements.
J. Chem. Inf. Model., 2014
2013
Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow.
J. Chem. Inf. Model., 2013
J. Chem. Inf. Model., 2013
Predicting Ligand Binding Modes from Neural Networks Trained on Protein-Ligand Interaction Fingerprints.
J. Chem. Inf. Model., 2013
2012
J. Chem. Inf. Model., 2012
Protein-Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling.
J. Chem. Inf. Model., 2012
Comparison and Druggability Prediction of Protein-Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes.
J. Chem. Inf. Model., 2012
2011
Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel.
J. Chem. Inf. Model., 2011
sc-PDB: a database for identifying variations and multiplicity of 'druggable' binding sites in proteins.
Bioinform., 2011
2010
Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein-Ligand Binding Sites.
J. Chem. Inf. Model., 2010
2009
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., 2009
2008
Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems.
J. Chem. Inf. Model., 2008
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., 2008
2007
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints.
J. Chem. Inf. Model., 2007
2006
J. Chem. Inf. Model., 2006
2004
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., 2004
2002
J. Comput. Aided Mol. Des., 2002
2001
NMR-restrained docking of a peptidic inhibitor to the N-terminal domain of the phosphoenolpyruvate: sugar phosphotransferase enzyme I.
J. Comput. Aided Mol. Des., 2001
2000
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., 2000
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., 2000
1997
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., 1997