Search Results - "Jacquemard, Celien"

LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening by Tran-Nguyen, Viet-Khoa, Jacquemard, Célien, Rognan, Didier

“…Comparative evaluation of virtual screening methods requires a rigorous benchmarking procedure on diverse, realistic, and unbiased data sets. Recent…”
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Benchmarking AlphaFold-Generated Structures of Chemokine–Chemokine Receptor Complexes by Urvas, Lauri, Chiesa, Luca, Bret, Guillaume, Jacquemard, Célien, Kellenberger, Esther

“…AlphaFold and AlphaFold-Multimer have become two essential tools for the modeling of unknown structures of proteins and protein complexes. In this work, we…”
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Structural Insights on Fragment Binding Mode Conservation by Drwal, Malgorzata N, Bret, Guillaume, Perez, Carlos, Jacquemard, Célien, Desaphy, Jérémy, Kellenberger, Esther

“…Aiming at a deep understanding of fragment binding to ligandable targets, we performed a large scale analysis of the Protein Data Bank. Binding modes of 1832…”
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Do Fragments and Crystallization Additives Bind Similarly to Drug-like Ligands? by Drwal, Malgorzata N, Jacquemard, Célien, Perez, Carlos, Desaphy, Jérémy, Kellenberger, Esther

“…The success of fragment-based drug design (FBDD) hinges upon the optimization of low-molecular-weight compounds (MW < 300 Da) with weak binding affinities to…”
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A bright future for fragment-based drug discovery: what does it hold? by Jacquemard, Célien, Kellenberger, Esther

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Comparing transmembrane protein structures with ATOLL by Jacquemard, Célien, Bret, Guillaume, Grutter, Thomas, Kellenberger, Esther

“…Abstract Summary The 3D structure of transmembrane helices plays a key role in the function of membrane proteins. While visual inspection can usually discern…”
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Modeling of CCR5 Recognition by HIV-1 gp120: How the Viral Protein Exploits the Conformational Plasticity of the Coreceptor by Jacquemard, Célien, Koensgen, Florian, Colin, Philippe, Lagane, Bernard, Kellenberger, Esther

“…The chemokine receptor CCR5 is a key player in HIV-1 infection. The cryo-EM 3D structure of HIV-1 envelope glycoprotein (Env) subunit gp120 in complex with CD4…”
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Comprehensive analysis of commercial fragment libraries by Revillo Imbernon, Julia, Jacquemard, Célien, Bret, Guillaume, Marcou, Gilles, Kellenberger, Esther

“…Screening of fragment libraries is a valuable approach to the drug discovery process. The quality of the library is one of the keys to success, and more…”
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Local Interaction Density (LID), a Fast and Efficient Tool to Prioritize Docking Poses by Jacquemard, Célien, Tran-Nguyen, Viet-Khoa, Drwal, Malgorzata N, Rognan, Didier, Kellenberger, Esther

“…Ligand docking at a protein site can be improved by prioritizing poses by similarity to validated binding modes found in the crystal structures of…”
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Binding mode information improves fragment docking by Jacquemard, Célien, Drwal, Malgorzata N., Desaphy, Jérémy, Kellenberger, Esther

“…Docking is commonly used in drug discovery to predict how ligand binds to protein target. Best programs are generally able to generate a correct solution, yet…”
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CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein by Li, Fengling, Ackloo, Suzanne, Arrowsmith, Cheryl H., Ban, Fuqiang, Barden, Christopher J., Beck, Hartmut, Beránek, Jan, Berenger, Francois, Bolotokova, Albina, Bret, Guillaume, Breznik, Marko, Carosati, Emanuele, Chau, Irene, Chen, Yu, Cherkasov, Artem, Corte, Dennis Della, Denzinger, Katrin, Dong, Aiping, Draga, Sorin, Dunn, Ian, Edfeldt, Kristina, Edwards, Aled, Eguida, Merveille, Eisenhuth, Paul, Friedrich, Lukas, Fuerll, Alexander, Gardiner, Spencer S, Gentile, Francesco, Ghiabi, Pegah, Gibson, Elisa, Glavatskikh, Marta, Gorgulla, Christoph, Guenther, Judith, Gunnarsson, Anders, Gusev, Filipp, Gutkin, Evgeny, Halabelian, Levon, Harding, Rachel J., Hillisch, Alexander, Hoffer, Laurent, Hogner, Anders, Houliston, Scott, Irwin, John J, Isayev, Olexandr, Ivanova, Aleksandra, Jacquemard, Celien, Jarrett, Austin J, Jensen, Jan H., Kireev, Dmitri, Kleber, Julian, Koby, S. Benjamin, Koes, David, Kumar, Ashutosh, Kurnikova, Maria G., Kutlushina, Alina, Lessel, Uta, Liessmann, Fabian, Liu, Sijie, Lu, Wei, Meiler, Jens, Mettu, Akhila, Minibaeva, Guzel, Moretti, Rocco, Morris, Connor J, Narangoda, Chamali, Noonan, Theresa, Obendorf, Leon, Pach, Szymon, Pandit, Amit, Perveen, Sumera, Poda, Gennady, Polishchuk, Pavel, Puls, Kristina, Pütter, Vera, Rognan, Didier, Roskams-Edris, Dylan, Schindler, Christina, Sindt, François, Spiwok, Vojtěch, Steinmann, Casper, Stevens, Rick L., Talagayev, Valerij, Tingey, Damon, Vu, Oanh, Walters, W. Patrick, Wang, Xiaowen, Wang, Zhenyu, Wolber, Gerhard, Wolf, Clemens Alexander, Wortmann, Lars, Zeng, Hong, Zepeda, Carlos A., Zhang, Kam Y. J., Zhang, Jixian, Zheng, Shuangjia, Schapira, Matthieu

“…The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding. Here we report the…”
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LIT-PCBA: An Unbiased Dataset for Machine Learning and Virtual Screening by Tran-Nguyen, Viet-Khoa, Jacquemard, Célien, Rognan, Didier

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