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

CACHE Challenge #3: Targeting the Nsp3 Macrodomain of SARS-CoV-2

CACHE挑战赛#3:靶向SARS-CoV-2的Nsp3宏结构域

Herasymenko, Oleksandra; Silva, Madhushika; Correy, Galen J; Abu-Saleh, Abd Al-Aziz A; Ackloo, Suzanne; Arrowsmith, Cheryl; Ashworth, Alan; Ban, Fuqiang; Beck, Hartmut; Bishop, Kevin P; Bohórquez, Hugo J; Bolotokova, Albina; Breznik, Marko; Chau, Irene; Chen, Yu; Cherkasov, Artem; Dehaen, Wim; Della Corte, Dennis; Denzinger, Katrin; Doering, Niklas P; Edfeldt, Kristina; Edwards, Aled; Fayne, Darren; Gentile, Francesco; Gibson, Elisa; Gokdemir, Ozan; Gunnarsson, Anders; Günther, Judith; Irwin, John J; Jensen, Jan Halborg; Harding, Rachel J; Hillisch, Alexander; Hoffer, Laurent; Hogner, Anders; Hutchinson, Ashley; Kandwal, Shubhangi; Karlova, Andrea; Koirala, Kushal; Kotelnikov, Sergei; Kozakov, Dima; Lee, Juyong; Lee, Soowon; Lessel, Uta; Liu, Sijie; Liu, Xuefeng; Loppnau, Peter; Meiler, Jens; Moretti, Rocco; Moroz, Yurii S; Muvva, Charuvaka; Oprea, Tudor I; Paige, Brooks; Pandit, Amit; Park, Keunwan; Poda, Gennady; Protopopov, Mykola V; Pütter, Vera; Ravichandran, Rahul; Rognan, Didier; Rosta, Edina; Sabnis, Yogesh; Scott, Thomas; Seitova, Almagul; Sharma, Purshotam; Sindt, François; Song, Minghu; Steinmann, Casper; Stevens, Rick; Talagayev, Valerij; Tararina, Valentyna V; Tarkhanova, Olga; Tingey, Damon; Trant, John F; Treleaven, Dakota; Tropsha, Alexander; Walters, Patrick; Wells, Jude; Westermaier, Yvonne; Wolber, Gerhard; Wortmann, Lars; Zheng, Shuangjia; Fraser, James S; Schapira, Matthieu

Drugit: crowd-sourcing molecular design of non-peptidic VHL binders

Drugit:众包非肽类VHL结合剂的分子设计

Scott, Thomas; Smethurst, Christian Alan Paul; Westermaier, Yvonne; Mayer, Moriz; Greb, Peter; Kousek, Roland; Biberger, Tobias; Bader, Gerd; Jandova, Zuzana; Schmalhorst, Philipp S; Fuchs, Julian E; Magarkar, Aniket; Hoenke, Christoph; Gerstberger, Thomas; Combs, Steven A; Pape, Richard; Phul, Saksham; Kothiwale, Sandeepkumar; Bergner, Andreas; Waterson, Alex G; Weinstabl, Harald; McConnell, Darryl B; Meiler, Jens; Böttcher, Jark; Moretti, Rocco

Self-supervised machine learning methods for protein design improve sampling but not the identification of high-fitness variants

用于蛋白质设计的自监督机器学习方法可以改善采样,但不能提高高适应性变体的识别率。

Ertelt, Moritz; Moretti, Rocco; Meiler, Jens; Schoeder, Clara T

Ultra-large library screening with an evolutionary algorithm in Rosetta (REvoLd)

利用 Rosetta 中的进化算法进行超大规模文库筛选 (REvoLd)

Eisenhuth, Paul; Liessmann, Fabian; Moretti, Rocco; Meiler, Jens

Cache: Utilizing ultra-large library screening in Rosetta to identify novel binders of the WD-repeat domain of Leucine-Rich Repeat Kinase 2

缓存:利用 Rosetta 中的超大规模文库筛选来鉴定亮氨酸重复激酶 2 的 WD 重复结构域的新型结合物

Liessmann, Fabian; Eisenhuth, Paul; Fürll, Alexander; Vu, Oanh; Moretti, Rocco; Meiler, Jens

Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors

通过图神经网络和专家设计描述符的协同整合,推进基于配体的虚拟筛选

Liu, Yunchao; Moretti, Rocco; Wang, Yu; Dong, Ha; Yan, Bailu; Bodenheimer, Bobby; Derr, Tyler; Meiler, Jens

RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms

RosettaAMRLD:一种基于反应驱动的、利用蒙特卡罗 Metropolis 算法从组合化合物库进行结构药物设计的方法

Tang, Yidan; Moretti, Rocco; Meiler, Jens

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13

CACHE挑战#2:靶向SARS-CoV-2解旋酶Nsp13的RNA位点

Herasymenko, Oleksandra; Silva, Madhushika; Abu-Saleh, Abd Al-Aziz A; Ahmad, Ayaz; Alvarado-Huayhuaz, Jesus; Arce, Oscar E A; Armstrong, Roly J; Arrowsmith, Cheryl; Bachta, Kelly E; Beck, Hartmut; Berta, Denes; Bieniek, Mateusz K; Blay, Vincent; Bolotokova, Albina; Bourne, Philip E; Breznik, Marko; Brown, Peter J; Campbell, Aaron D G; Carosati, Emanuele; Chau, Irene; Cole, Daniel J; Cree, Ben; Dehaen, Wim; Denzinger, Katrin; Dos Santos Machado, Karina; Dunn, Ian; Durai, Prasannavenkatesh; Edfeldt, Kristina; Edwards, Aled; Fayne, Darren; Felfoldi, Daniel; Friston, Kallie; Ghiabi, Pegah; Gibson, Elisa; Günther, Judith; Gunnarsson, Anders; Hillisch, Alexander; Houston, Douglas R; Jensen, Jan Halborg; Harding, Rachel J; Harris, Kate S; Hoffer, Laurent; Hogner, Anders; Horton, Joshua T; Houliston, Scott; Hultquist, Judd F; Hutchinson, Ashley; Irwin, John J; Jukič, Marko; Kandwal, Shubhangi; Karlova, Andrea; Katis, Vittorio L; Kich, Ryan P; Kireev, Dmitri; Koes, David; Inniss, Nicole L; Lessel, Uta; Liu, Sijie; Loppnau, Peter; Lu, Wei; Martino, Sam; McGibbon, Miles; Meiler, Jens; Mettu, Akhila; Money-Kyrle, Sam; Moretti, Rocco; Moroz, Yurii S; Muvva, Charuvaka; Newman, Joseph A; Obendorf, Leon; Paige, Brooks; Pandit, Amit; Park, Keunwan; Perveen, Sumera; Pirie, Rachael; Poda, Gennady; Protopopov, Mykola; Pütter, Vera; Ricci, Federico; Roper, Natalie J; Rosta, Edina; Rzhetskaya, Margarita; Sabnis, Yogesh; Satchell, Karla J F; Schmitt Kremer, Frederico; Scott, Thomas; Seitova, Almagul; Steinmann, Casper; Talagayev, Valerij; Tarkhanova, Olga O; Tatum, Natalie J; Treleaven, Dakota; Velasque Werhli, Adriano; Walters, W Patrick; Wang, Xiaowen; Wells, Jude; Wells, Geoffrey; Westermaier, Yvonne; Wolber, Gerhard; Wortmann, Lars; Zhang, Jixian; Zhao, Zheng; Zheng, Shuangjia; Schapira, Matthieu

RosettaHDX: Predicting antibody-antigen interaction from hydrogen-deuterium exchange mass spectrometry data

RosettaHDX:基于氢氘交换质谱数据预测抗体-抗原相互作用

Tran, Minh H; Martina, Cristina E; Moretti, Rocco; Nagel, Marcus; Schey, Kevin L; Meiler, Jens

Combining machine learning with structure-based protein design to predict and engineer post-translational modifications of proteins

结合机器学习和基于结构的蛋白质设计,预测和改造蛋白质的翻译后修饰。

Ertelt, Moritz; Mulligan, Vikram Khipple; Maguire, Jack B; Lyskov, Sergey; Moretti, Rocco; Schiffner, Torben; Meiler, Jens; Schoeder, Clara T