Didier Rognan

Centre National de la Recherche Scientifique — France

Computer Science · Physical Sciences

59h-index11.5kcitations255works4.92yr avg
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Research Topics

Computational Drug Discovery Methods(84), Protein Structure and Dynamics(43), Receptor Mechanisms and Signaling(41), Chemical Synthesis and Analysis(34), Monoclonal and Polyclonal Antibodies Research(34)

Publications255 total

CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
UNC Libraries·2025Open Access
CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2
2025Open Access
Structure-Guided Discovery of CHI3L1 Inhibitors from Ultralarge Chemical Spaces for Glioblastoma Therapy
2025· 1 citedOpen Access
On the Difficulty to Rescore Hits from Ultralarge Docking Screens
Journal of Chemical Information and Modeling·2025· 8 cited
An anti-virulence drug targeting the evolvability protein Mfd protects against infections with antimicrobial resistant ESKAPE pathogens
Nature Communications·2025· 3 citedOpen Access
Active Learning to Select the Most Suitable Reagents and One-Step Organic Chemistry Reactions for Prioritizing Target-Specific Hits from Ultralarge Chemical Spaces
Journal of Chemical Information and Modeling·2025· 4 citedOpen Access
FLT3 signaling inhibition abrogates opioid tolerance and hyperalgesia while preserving analgesia
Nature Communications·2024· 3 citedOpen Access
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
Journal of Chemical Information and Modeling·2024· 23 citedOpen Access
CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein
2024· 5 citedOpen Access
Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2
Journal of Chemical Information and Modeling·2024· 10 citedOpen Access
FLT3 signaling inhibition abrogates opioid tolerance and hyperalgesia while preserving analgesia
2024Open Access
Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces
ACS Central Science·2024· 16 citedOpen Access
Kaempferol activates the mitochondrial calcium uniporter complex in a CA2+-dependent manner: Implication of MICU1 subunits
Biophysical Journal·2024
An anti-virulence drug targeting the evolvability protein Mfd protects against infections with antimicrobial resistant ESKAPE pathogens
2024· 1 citedOpen Access
Protein structure-based organic chemistry-driven ligand design from ultra-large chemical spaces
Research Square (Research Square)·2024Open Access
FLT3 signaling inhibition preserves opioid analgesia while abrogating tolerance and hyperalgesia
2023Open Access
Target-Focused Library Design by Pocket-Applied Computer Vision and Fragment Deep Generative Linking
Journal of Medicinal Chemistry·2022· 18 citedOpen Access
Estimating the Similarity between Protein Pockets
International Journal of Molecular Sciences·2022· 33 citedOpen Access
Overlap of On‐demand Ultra‐large Combinatorial Spaces with On‐the‐shelf Drug‐like Libraries
Molecular Informatics·2022· 13 citedOpen Access
Target-focused library design by pocket-applied computer vision and fragment deep generative linking
Zenodo (CERN European Organization for Nuclear Research)·2022Open Access
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Frequent Co-authors

Esther Kellenberger(11), Jérémy Desaphy(5), Martial Ruat(5), Caterina Bissantz(4), Pascal Müller(4), Claire Schalon(4), Gilles Guichard(4), Chris de Graaf(4), Gerd Folkers(3), Guillaume Bret(3), Christophe Pétrel(3), Vincent Semetey(3), Christine Hemmerlin(3), R. Graff(3), Michel Marraud(3), Jean‐Paul Briand(3), Jordi Rodrigo(2), Gilles Marcou(2), J.-S. Surgand(2), Albane Kessler(2)