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Andrea Volkamer

Berlin Institute of Health

28H指数
142论文数
4.2K被引数
收录论文 27
发表时间
Deconstruction of Dual-Site Tankyrase Inhibitors Provides Insights into Binding Energetics and Suggests Critical Hotspots for Ligand Optimization双位点tankyrase抑制剂的解构为结合能提供了见解,并提示了配体优化的重要热点位点
err2025-03-26
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errSowa, Sven T.; Kuecuekdisli, Murat; Mostinski, Yelena; Schaller, David A.; Vinagreiro, Carolina S.; Cirillo, Davide; Bosetti, Chiara; Brinch, Shoshy Alam; van Laar, Kirsten; Wegert, Anita; Leenders, Ruben G. G.; Krauss, Stefan; Waaler, Jo; Volkamer, Andrea; Lehtio, Lari
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Benchmarking Cross-Docking Strategies in Kinase Drug Discovery
err2024-11-19
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errSchaller, David A.; Christ, Clara D.; Chodera, John D.; Volkamer, Andrea
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Unleashing the potential of cell painting assays for compound activities and hazards prediction
err2024-07-17
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errOdje, Floriane; Meijer, David; von Coburg, Elena; van der Hooft, Justin J. J.; Dunst, Sebastian; Medema, Marnix H.; Volkamer, Andrea
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Hit optimization by dynamic combinatorial chemistry on Streptococcus pneumoniae energy-coupling factor transporter ECF-PanT
err2024-01-01
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errExapicheidou, Ioulia Antonia; Shams, Atanaz; Ibrahim, Hamza; Tsarenko, Aleksei; Backenkoehler, Michael; Hamed, Mostafa M.; Diamanti, Eleonora; Volkamer, Andrea; Slotboom, Dirk J.; Hirsch, Anna K. H.
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Artificial intelligence for natural product drug discovery天然产物药物发现的人工智能
err2023-09-11
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PREAI
errMullowney, Michael W.; Duncan, Katherine R.; Elsayed, Somayah S.; Garg, Neha; van der Hooft, Justin J. J.; Martin, Nathaniel I.; Meijer, David; Terlouw, Barbara R.; Biermann, Friederike; Blin, Kai; Durairaj, Janani; Gonzalez, Marina Gorostiola; Helfrich, Eric J. N.; Huber, Florian; Leopold-Messer, Stefan; Rajan, Kohulan; de Rond, Tristan; van Santen, Jeffrey A.; Sorokina, Maria; Balunas, Marcy J.; Beniddir, Mehdi A.; van Bergeijk, Doris A.; Carroll, Laura M.; Clark, Chase M.; Clevert, Djork-Arne; Dejong, Chris A.; Du, Chao; Ferrinho, Scarlet; Grisoni, Francesca; Hofstetter, Albert; Jespers, Willem; Kalinina, Olga V.; Kautsar, Satria A.; Kim, Hyunwoo; Leao, Tiago F.; Masschelein, Joleen; Rees, Evan R.; Reher, Raphael; Reker, Daniel; Schwaller, Philippe; Segler, Marwin; Skinnider, Michael A.; Walker, Allison S.; Willighagen, Egon L.; Zdrazil, Barbara; Ziemert, Nadine; Goss, Rebecca J. M.; Guyomard, Pierre; Volkamer, Andrea; Gerwick, William H.; Kim, Hyun Uk; Mueller, Rolf; van Wezel, Gilles P.; van Westen, Gerard J. P.; Hirsch, Anna K. H.; Linington, Roger G.; Robinson, Serina L.; Medema, Marnix H.
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Chemical representation learning for toxicity prediction
err2023-01-01
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errBorn, Jannis; Markert, Greta; Janakarajan, Nikita; Kimber, Talia B.; Volkamer, Andrea; Martinez, Maria Rodriguez; Manica, Matteo
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KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome
err2022-05-10
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PREAI
errSydow, Dominique; Assmann, Eva; Kooistra, Albert J.; Rippmann, Friedrich; Volkamer, Andrea
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TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research
err2022-05-07
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errSydow, Dominique; Rodriguez-Guerra, Jaime; Kimber, Talia B.; Schaller, David; Taylor, Corey J.; Chen, Yonghui; Leja, Mareike; Misra, Sakshi; Wichmann, Michele; Ariamajd, Armin; Volkamer, Andrea
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CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-findingCACHE (计算命中发现实验的关键评估): 一项公私合作伙伴关系基准计划,旨在开发命中发现的计算方法
err2022-02-15
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errAckloo, Suzanne; Al-awar, Rima; Amaro, Rommie E.; Arrowsmith, Cheryl H.; Azevedo, Hatylas; Batey, Robert A.; Bengio, Yoshua; Betz, Ulrich A. K.; Bologa, Cristian G.; Chodera, John D.; Cornell, Wendy D.; Dunham, Ian; Ecker, Gerhard F.; Edfeldt, Kristina; Edwards, Aled M.; Gilson, Michael K.; Gordijo, Claudia R.; Hessler, Gerhard; Hillisch, Alexander; Hogner, Anders; Irwin, John J.; Jansen, Johanna M.; Kuhn, Daniel; Leach, Andrew R.; Lee, Alpha A.; Lessel, Uta; Morgan, Maxwell R.; Moult, John; Muegge, Ingo; Oprea, Tudor, I; Perry, Benjamin G.; Riley, Patrick; Rousseaux, Sophie A. L.; Saikatendu, Kumar Singh; Santhakumar, Vijayaratnam; Schapira, Matthieu; Scholten, Cora; Todd, Matthew H.; Vedadi, Masoud; Volkamer, Andrea; Willson, Timothy M.
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Consideration of predicted small-molecule metabolites in computational toxicology
err2022-01-01
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errde Lomana, Marina Garcia; Svensson, Fredrik; Volkamer, Andrea; Mathea, Miriam; Kirchmair, Johannes
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ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted BioactivitiesChemBioSim: 通过使用预测的生物活性来增强体内毒性的适形预测
err2021-06-21
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errde Lomana, Marina Garcia; Morger, Andrea; Norinder, Ulf; Buesen, Roland; Landsiedel, Robert; Volkamer, Andrea; Kirchmair, Johannes; Mathea, Miriam
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Assessing the calibration in toxicological in vitro models with conformal prediction
err2021-04-29
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errMorger, Andrea; Svensson, Fredrik; Arvidsson McShane, Staffan; Gauraha, Niharika; Norinder, Ulf; Spjuth, Ola; Volkamer, Andrea
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Analyzing Kinase Similarity in Small Molecule and Protein Structural Space to Explore the Limits of Multi-Target Screening
err2021-01-26
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errSchmidt, Denis; Scharf, Magdalena M.; Sydow, Dominique; Assmann, Eva; Marti-Solano, Maria; Keul, Marina; Volkamer, Andrea; Kolb, Peter
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Stability of Smyd1 in endothelial cells is controlled by PML-dependent SUMOylation upon cytokine stimulation
err2021-01-15
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errBecker, Samuel; Steinemann, Gustav; Karle, Weronika; Roos, Kerrin; Liem, Celine Huajia; Muralikumar, Shalini; Volkamer, Andrea; Munz, Barbara; Zakrzewicz, Andreas; Berkholz, Janine
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From Pyrazolones to Azaindoles: Evolution of Active-Site SHP2 Inhibitors Based on Scaffold Hopping and Bioisosteric Replacement
err2020-11-19
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PREAI
errMostinski, Yelena; Heynen, Guus J. J. E.; Lopez-Alberca, Maria Pascual; Paul, Jerome; Miksche, Sandra; Radetzki, Silke; Schaller, David; Shanina, Elena; Seyffarth, Carola; Kolomeets, Yuliya; Ziebart, Nandor; de Schryver, Judith; Oestreich, Sylvia; Neuenschwander, Martin; Roske, Yvette; Heinemann, Udo; Rademacher, Christoph; Volkamer, Andrea; von Kries, Jens Peter; Birchmeier, Walter; Nazare, Marc
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Is Structure-Based Drug Design Ready for Selectivity Optimization?
err2020-10-29
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errAlbanese, Steven K.; Chodera, John D.; Volkamer, Andrea; Keng, Simon; Abel, Robert; Wang, Lingle
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Revealing cytotoxic substructures in molecules using deep learning
err2020-04-16
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errWebel, Henry E.; Kimber, Talia B.; Radetzki, Silke; Neuenschwander, Martin; Nazare, Marc; Volkamer, Andrea
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