日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

CustomKinFragLib: Filtering the Kinase-Focused Fragmentation Library

CustomKinFragLib:筛选激酶靶向片段化库

Linh Kramer, Paula; Buchthal, Katharina; Sydow, Dominique; Sonja Leo, Katharina; Volkamer, Andrea

Deconstruction of Dual-Site Tankyrase Inhibitors Provides Insights into Binding Energetics and Suggests Critical Hotspots for Ligand Optimization.

双位点坦克酶抑制剂的解构为结合能学提供了见解,并提出了配体优化的关键热点

Sowa Sven T, Kücükdisli 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, Lehtiö Lari, Nazaré Marc

Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding

前瞻性评估基于结构的模拟揭示了其预测激酶突变对抑制剂结合影响的能力

Singh, Sukrit; Gapsys, Vytautas; Aldeghi, Matteo; Schaller, David; Rangwala, Aziz M; White, Jessica B; Bluck, Joseph P; Scheen, Jenke; Glass, William G; Guo, Jiaye; Hayat, Sikander; de Groot, Bert L; Volkamer, Andrea; Christ, Clara D; Seeliger, Markus A; Chodera, John D

Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding

对基于结构的模拟的前瞻性评估表明,它们能够预测激酶突变对抑制剂结合的影响。

Singh, Sukrit; Gapsys, Vytautas; Aldeghi, Matteo; Schaller, David; Rangwala, Aziz M; White, Jessica B; Bluck, Joseph P; Scheen, Jenke; Glass, William G; Guo, Jiaye; Hayat, Sikander; de Groot, Bert L; Volkamer, Andrea; Christ, Clara D; Seeliger, Markus A; Chodera, John D

Benchmarking Cross-Docking Strategies in Kinase Drug Discovery

激酶药物发现中交叉对接策略的基准测试

Schaller, David A; Christ, Clara D; Chodera, John D; Volkamer, Andrea

Reliable anti-cancer drug sensitivity prediction and prioritization

可靠的抗癌药物敏感性预测和优先级排序

Lenhof, Kerstin; Eckhart, Lea; Rolli, Lisa-Marie; Volkamer, Andrea; Lenhof, Hans-Peter

Lessons learned during the journey of data: from experiment to model for predicting kinase affinity, selectivity, polypharmacology, and resistance

数据探索之旅中汲取的经验教训:从实验到预测激酶亲和力、选择性、多药理学和耐药性的模型。

López-Ríos de Castro, Raquel; Rodríguez-Guerra, Jaime; Schaller, David; Kimber, Talia B; Taylor, Corey; White, Jessica B; Backenköhler, Michael; Payne, Alexander; Kaminow, Ben; Pulido, Iván; Singh, Sukrit; Kramer, Paula Linh; Pérez-Hernández, Guillermo; Volkamer, Andrea; Chodera, John D

Artificial intelligence for natural product drug discovery

利用人工智能进行天然产物药物发现

Mullowney, 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; Gorostiola González, Marina; 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-Arné; 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; Müller, Rolf; van Wezel, Gilles P; van Westen, Gerard J P; Hirsch, Anna K H; Linington, Roger G; Robinson, Serina L; Medema, Marnix H

Benchmarking Cross-Docking Strategies for Structure-Informed Machine Learning in Kinase Drug Discovery

激酶药物发现中基于结构信息的机器学习交叉对接策略的基准测试

Schaller, David; Christ, Clara D; Chodera, John D; Volkamer, Andrea

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

CACHE(计算命中发现实验的关键评估):一项公私合作的基准测试计划,旨在促进命中发现计算方法的发展。

Ackloo, 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