Search Results - "Eguida, Merveille"

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects by Schindler, Christina E. M, Baumann, Hannah, Blum, Andreas, Böse, Dietrich, Buchstaller, Hans-Peter, Burgdorf, Lars, Cappel, Daniel, Chekler, Eugene, Czodrowski, Paul, Dorsch, Dieter, Eguida, Merveille K. I, Follows, Bruce, Fuchß, Thomas, Grädler, Ulrich, Gunera, Jakub, Johnson, Theresa, Jorand Lebrun, Catherine, Karra, Srinivasa, Klein, Markus, Knehans, Tim, Koetzner, Lisa, Krier, Mireille, Leiendecker, Matthias, Leuthner, Birgitta, Li, Liwei, Mochalkin, Igor, Musil, Djordje, Neagu, Constantin, Rippmann, Friedrich, Schiemann, Kai, Schulz, Robert, Steinbrecher, Thomas, Tanzer, Eva-Maria, Unzue Lopez, Andrea, Viacava Follis, Ariele, Wegener, Ansgar, Kuhn, Daniel

“…Accurate ranking of compounds with regards to their binding affinity to a protein using computational methods is of great interest to pharmaceutical research…”
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Estimating the Similarity between Protein Pockets by Eguida, Merveille, Rognan, Didier

“…With the exponential increase in publicly available protein structures, the comparison of protein binding sites naturally emerged as a scientific topic to…”
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Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision by Eguida, Merveille, Rognan, Didier

“…Rationalizing the identification of hidden similarities across the repertoire of druggable protein cavities remains a major hurdle to a true proteome-wide…”
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Protein Structure-Based Organic Chemistry-Driven Ligand Design from Ultralarge Chemical Spaces by Sindt, François, Seyller, Anthony, Eguida, Merveille, Rognan, Didier

“…Ultralarge chemical spaces describing several billion compounds are revolutionizing hit identification in early drug discovery. Because of their size, such…”
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A Computer Vision Approach to Align and Compare Protein Cavities: Application to Fragment-Based Drug Design by Eguida, Merveille, Rognan, Didier

“…Identifying local similarities in binding sites from distant proteins is a major hurdle to rational drug design. We herewith present a novel method, borrowed…”
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Target-Focused Library Design by Pocket-Applied Computer Vision and Fragment Deep Generative Linking by Eguida, Merveille, Schmitt-Valencia, Christel, Hibert, Marcel, Villa, Pascal, Rognan, Didier

“…We here describe a computational approach (POEM: Pocket Oriented Elaboration of Molecules) to drive the generation of target-focused libraries while taking…”
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Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2 by Eguida, Merveille, Bret, Guillaume, Sindt, François, Li, Fengling, Chau, Irene, Ackloo, Suzanne, Arrowsmith, Cheryl, Bolotokova, Albina, Ghiabi, Pegah, Gibson, Elisa, Halabelian, Levon, Houliston, Scott, Harding, Rachel J., Hutchinson, Ashley, Loppnau, Peter, Perveen, Sumera, Seitova, Almagul, Zeng, Hong, Schapira, Matthieu, Rognan, Didier

“…We herewith applied a priori a generic hit identification method (POEM) for difficult targets of known three-dimensional structure, relying on the simple…”
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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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