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Chemistry

D-Index
65
Citations
13926
World Ranking
7732
National Ranking
263

Overview

Didier Rognan is affiliated with the University of Strasbourg in France and has contributed extensively to research in biochemistry, genetics, molecular biology, and computer science. Their work spans numerous subfields, including molecular biology, computational theory and mathematics, genetics, pharmacology, and organic chemistry.

The main topics addressed in their research include computational drug discovery methods, protein structure and dynamics, bacterial genetics and biotechnology, microbial natural products and biosynthesis, machine learning in materials science, RNA and protein synthesis mechanisms, and glycosylation and glycoproteins research.

Didier Rognan has published in a variety of scientific venues. Frequent publication venues include:

  • Journal of Chemical Information and Modeling
  • bioRxiv (Cold Spring Harbor Laboratory)
  • Journal of Medicinal Chemistry
  • International Journal of Molecular Sciences
  • Nature Communications

Some recent papers authored or coauthored by Didier Rognan include:

  • "LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening" (2020), Journal of Chemical Information and Modeling
  • "On the Frustration to Predict Binding Affinities from Protein-Ligand Structures with Deep Neural Networks" (2022), Journal of Medicinal Chemistry
  • "True Accuracy of Fast Scoring Functions to Predict High-Throughput Screening Data from Docking Poses: The Simpler the Better" (2021), Journal of Chemical Information and Modeling
  • "Estimating the Similarity between Protein Pockets" (2022), International Journal of Molecular Sciences
  • "A Computer Vision Approach to Align and Compare Protein Cavities: Application to Fragment-Based Drug Design" (2020), Journal of Medicinal Chemistry

Their frequent coauthors include:

  • Merveille Eguida
  • François Sindt
  • Guillaume Bret
  • Pascal Villa
  • Sakonwan Kuhaudomlarp

Didier Rognan's research activity reflects an integration of computational approaches and experimental insights across chemistry, biology, and computer science, with particular attention to drug discovery techniques, structural biology of proteins, and the application of machine learning models in molecular sciences.

Best Publications

  • Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.

    Caterina Bissantz;Gerd Folkers;Didier Rognan

  • Comparative evaluation of eight docking tools for docking and virtual screening accuracy

    Esther Kellenberger;Jordi Rodrigo;Pascal Muller;Didier Rognan

  • Optimizing fragment and scaffold docking by use of molecular interaction fingerprints.

    Gilles Marcou;Didier Rognan

  • Identification of a low–molecular weight TrkB antagonist with anxiolytic and antidepressant activity in mice

    Maxime Cazorla;Joël Prémont;Andre Mann;Nicolas Girard

  • Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets?

    Caterina Bissantz;Philippe Bernard;Marcel Hibert;Didier Rognan

  • Probing the Cysteine-34 Position of Endogenous Serum Albumin with Thiol-Binding Doxorubicin Derivatives. Improved Efficacy of an Acid-Sensitive Doxorubicin Derivative with Specific Albumin-Binding Properties Compared to That of the Parent Compound

    Felix Kratz;André Warnecke;Karin Scheuermann;Cornelia Stockmar

  • Chemogenomic approaches to rational drug design.

    Didier Rognan

  • sc-PDB: a 3D-database of ligandable binding sites—10 years on

    Jérémy Desaphy;Guillaume Bret;Didier Rognan;Esther Kellenberger

  • A chemogenomic analysis of the transmembrane binding cavity of human G-protein-coupled receptors.

    Jean-Sebastien Surgand;Jordi Rodrigo;Esther Kellenberger;Didier Rognan

  • Predicting binding affinities of protein ligands from three-dimensional models: application to peptide binding to class I major histocompatibility proteins.

    Didier Rognan;Sanne Lise Lauemøller;Arne Holm;Søren Buus

  • Positive and negative allosteric modulators of the Ca2+-sensing receptor interact within overlapping but not identical binding sites in the transmembrane domain.

    Christophe Petrel;Albane Kessler;Philippe Dauban;Robert H. Dodd

  • sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank.

    Esther Kellenberger;Pascal Muller;Claire Schalon;Guillaume Bret

  • N,N'-linked oligoureas as foldamers: chain length requirements for helix formation in protic solvent investigated by circular dichroism, NMR spectroscopy, and molecular dynamics.

    Aude Violette;Marie Christine Averlant-Petit;Vincent Semetey;Christine Hemmerlin

  • LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening.

    Viet-Khoa Tran-Nguyen;Célien Jacquemard;Didier Rognan

  • Encoding protein-ligand interaction patterns in fingerprints and graphs.

    Jérémy Desaphy;Eric Raimbaud;Pierre Ducrot;Didier Rognan

  • On the Frustration to Predict Binding Affinities from Protein–Ligand Structures with Deep Neural Networks

    Unknown

  • Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes

    Jérémy Desaphy;Karima Azdimousa;Esther Kellenberger;Didier Rognan

  • Structure-Based Approaches to Target Fishing and Ligand Profiling

    Didier Rognan

  • Beware of Machine Learning-Based Scoring Functions—On the Danger of Developing Black Boxes

    Joffrey Gabel;Jérémy Desaphy;Didier Rognan

  • Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor.

    Chris de Graaf;Didier Rognan

  • Delineating a Ca2+ binding pocket within the venus flytrap module of the human calcium-sensing receptor.

    Caroline Silve;Christophe Petrel;Christine Leroy;Henri Bruel

  • Estrogen receptor alpha as a key target of red wine polyphenols action on the endothelium.

    Matthieu Chalopin;Angela Tesse;Maria Carmen Martínez;Didier Rognan

Frequent Co-Authors

Gerd Folkers
Gerd Folkers ETH Zurich
Martial Ruat
Martial Ruat Centre national de la recherche scientifique, CNRS
Chris de Graaf
Chris de Graaf Vrije Universiteit Amsterdam
Pierre Sokoloff
Pierre Sokoloff Grenoble Alpes University
Gilles Guichard
Gilles Guichard Centre national de la recherche scientifique, CNRS
Bruno Giros
Bruno Giros McGill University
Philippe Dauban
Philippe Dauban Institut de Chimie des Substances Naturelles
Robert H. Dodd
Robert H. Dodd Centre national de la recherche scientifique, CNRS
Leonardo Scapozza
Leonardo Scapozza University of Geneva
Jean-Paul Briand
Jean-Paul Briand Centre national de la recherche scientifique, CNRS

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