3. Eguida, M.; Rognan, D. Unexpected Similarity between HIV-1 Reverse Transcriptase and Tumor Necrosis Factor Binding Sites Revealed by Computer Vision. J. Cheminform. 2021, 13 (1), 1–13. https://doi.org/10.1186/s13321-021-00567-3.
2. Eguida, M.; Rognan, D. A Computer Vision Approach to Align and Compare Protein Cavities: Application to Fragment-Based Drug Design. J. Med. Chem. 2020, 63 (13), 7127–7142. https://doi.org/10.1021/acs.jmedchem.0c00422.
1. Schindler, C. E. M. M.; Baumann, H.; Blum, A.; Böse, D.; Buchstaller, H.-P.; Burgdorf, L.; Cappel, D.; Chekler, E.; Czodrowski, P.; Dorsch, D.; Eguida, M. K. I.; Follows, B.; Fuchß, T.; Grädler, U.; Gunera, J.; Johnson, T.; Jorand Lebrun, C.; Karra, S.; Klein, M.; Knehans, T.; Koetzner, L.; Krier, M.; Leiendecker, M.; Leuthner, B.; Li, L.; Mochalkin, I.; Musil, D.; Neagu, C.; Rippmann, F.; Schiemann, K.; Schulz, R.; Steinbrecher, T.; Tanzer, E.; Unzue Lopez, A.; Viacava Follis, A.; Wegener, A.; Kuhn, D. Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects. J. Chem. Inf. Model. 2020, 60 (11), 5457–5474. https://doi.org/10.1021/acs.jcim.0c00900.
Conference Talks
6. American Chemical Society Spring meetings, Virtual, March 20-24th, 2022
Merveille Eguida and Didier Rognan
Subpocket similarity-based assembly of fragments: Applications to focused library design for CDK8 Inhibition
5. French Association of Diamond-Blackfan Anemia, Toulouse, October 29th – November 1st, 2021
Rational design of kinase inhibitors
Merveille Eguida and Marcel Hibert
4. 10èmes conference of the French Society of Cheminformatics & 22ème Graphism Group and Molecular Modeling, Lille, september 29th 2021 – October 1st, 2021
Focused library design via fragment-bound subpocket alignment and deep generative linking: a proof-of-concept for CDK8 inhibitors
Merveille Eguida and Didier Rognan
3. Illkirch Campus Day, virtual, April 19th 2021.
Unexpected similarity between TNF-α and HIV-1 reverse transcriptase binding sites revealed by a novel 3D computer vision-inspired method
Merveille Eguida and Didier Rognan
2. Chemistry Graduate School Day, virtual, November 12th, 2020
ProCare – A computer vision approach to align protein cavities. Application to fragment-based drug design
Merveille Eguida and Didier Rognan
1. 16th German Conference on Cheminformatics and EuroSAMPL, virtual, November 2-4th, 2020
ProCare – A computer vision approach to align protein cavities. Application to fragment-based drug design
Merveille Eguida and Didier Rognan
Conference Posters
5. 17th German Conference on Cheminformatics, Garmisch-Partenkirchen, Allemagne, Mai 8-11th, 2022. Best poster award
Focused library design via fragment-bound subpocket alignment and deep generative linking: a proof-of-concept for CDK8 inhibitors
Merveille Eguida, Christel Schmitt-Valencia, Marcel Hibert, Pascal Villa and Didier Rognan
4. 17th German Conference on Cheminformatics, Garmisch-Partenkirchen, Allemagne, Mai 8-11th, 2022
Protein subpocket cloud comparison revealed similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites
Merveille Eguida and Didier Rognan
3. American Chemical Society Fall meetings, virtual, August 22-26, 2021
Unexpected similarity between TNF-α and HIV-1 reverse transcriptase binding sites revealed by a 3D computer vision-inspired method
Merveille Eguida and Didier Rognan
2. Interfacing Chemical Biology and Drug Discovery RICT, virtual, July 7-9, 2021
Focused library design via fragment-bound subpocket alignment and deep generative linking: a proof-of-concept for CDK8 inhibitors
Merveille Eguida and Didier Rognan
1. European Chemical Biology Symposium, Mai 26-28, 2021. Poster award
Unexpected similarity between unrelated protein binding sites revealed by a novel 3D computer vision-inspired method
Merveille Eguida and Didier Rognan
Seminar Talks
5. Obernai, April 7-8th, 2022
Applied protein pocket comparison
Merveille Eguida
4. Illkirch, February 22nd, 2022
Protein pocket comparison with point cloud processing: developments and applications in drug design
Merveille Eguida
3. Strasbourg, October 7th, 2020
Predicting transmembrane interactions
Merveille Eguida and Thomas Kuntzel
2. Illkirch, November 17th, 2020
A computer vision approach to align protein cavities. Application to fragment-based drug design
Merveille Eguida
1. Strasbourg, April 24th, 2019
Modelling transmembrane interactions
Merveille Eguida and Thomas Kuntzel