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

Integrating Surface Plasmon Resonance and Docking Analysis for Mechanistic Insights of Tryptase Inhibitors

整合表面等离子体共振和分子对接分析以深入了解类胰蛋白酶抑制剂的作用机制

Porta, Alessia; Manelfi, Candida; Talarico, Carmine; Beccari, Andrea Rosario; Brindisi, Margherita; Summa, Vincenzo; Iaconis, Daniela; Gobbi, Marco; Beeg, Marten

Dual-Site Inhibition of SARS-CoV-2 RNA-Dependent RNA Polymerase by Small Molecules Able to Block Viral Replication Identified through a Computer-Aided Drug Discovery Approach

通过计算机辅助药物发现方法鉴定出能够阻断SARS-CoV-2 RNA依赖性RNA聚合酶双位点抑制的小分子

Malune, Paolo; Iaconis, Daniela; Manelfi, Candida; Giunta, Stefano; Emmolo, Roberta; Lunghini, Filippo; Paulis, Annalaura; Talarico, Carmine; Corona, Angela; Beccari, Andrea Rosario; Tramontano, Enzo; Esposito, Francesca

Thiol-Reactive or Redox-Active: Revising a Repurposing Screen Led to a New Invalidation Pipeline and Identified a True Noncovalent Inhibitor Against Papain-like Protease from SARS-CoV-2.

硫醇反应性或氧化还原活性:修改重新定位筛选导致新的无效化流程,并鉴定出针对 SARS-CoV-2 木瓜蛋白酶样蛋白酶的真正非共价抑制剂

Kuzikov Maria, Morasso Stefano, Reinshagen Jeanette, Wolf Markus, Monaco Vittoria, Cozzolino Flora, Golič Grdadolnik Simona, Šket Primož, Plavec Janez, Iaconis Daniela, Summa Vincenzo, Corona Angela, Paulis Annalaura, Esposito Francesca, Tramontano Enzo, Monti Maria, Beccari Andrea R, Manelfi Candida, Windshügel Björn, Gribbon Philip, Storici Paola, Zaliani Andrea

"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

“DompeKeys”:一套基于子结构的新型描述符,用于高效的化学空间映射、机器学习模型的开发和结构解释以及大型数据库的索引。

Manelfi, Candida; Tazzari, Valerio; Lunghini, Filippo; Cerchia, Carmen; Fava, Anna; Pedretti, Alessandro; Stouten, Pieter F W; Vistoli, Giulio; Beccari, Andrea Rosario

A community effort in SARS-CoV-2 drug discovery

社区在SARS-CoV-2药物研发方面的努力

Schimunek, Johannes; Seidl, Philipp; Elez, Katarina; Hempel, Tim; Le, Tuan; Noé, Frank; Olsson, Simon; Raich, Lluís; Winter, Robin; Gokcan, Hatice; Gusev, Filipp; Gutkin, Evgeny M; Isayev, Olexandr; Kurnikova, Maria G; Narangoda, Chamali H; Zubatyuk, Roman; Bosko, Ivan P; Furs, Konstantin V; Karpenko, Anna D; Kornoushenko, Yury V; Shuldau, Mikita; Yushkevich, Artsemi; Benabderrahmane, Mohammed B; Bousquet-Melou, Patrick; Bureau, Ronan; Charton, Beatrice; Cirou, Bertrand C; Gil, Gérard; Allen, William J; Sirimulla, Suman; Watowich, Stanley; Antonopoulos, Nick; Epitropakis, Nikolaos; Krasoulis, Agamemnon; Itsikalis, Vassilis; Theodorakis, Stavros; Kozlovskii, Igor; Maliutin, Anton; Medvedev, Alexander; Popov, Petr; Zaretckii, Mark; Eghbal-Zadeh, Hamid; Halmich, Christina; Hochreiter, Sepp; Mayr, Andreas; Ruch, Peter; Widrich, Michael; Berenger, Francois; Kumar, Ashutosh; Yamanishi, Yoshihiro; Zhang, Kam Y J; Bengio, Emmanuel; Bengio, Yoshua; Jain, Moksh J; Korablyov, Maksym; Liu, Cheng-Hao; Marcou, Gilles; Glaab, Enrico; Barnsley, Kelly; Iyengar, Suhasini M; Ondrechen, Mary Jo; Haupt, V Joachim; Kaiser, Florian; Schroeder, Michael; Pugliese, Luisa; Albani, Simone; Athanasiou, Christina; Beccari, Andrea; Carloni, Paolo; D'Arrigo, Giulia; Gianquinto, Eleonora; Goßen, Jonas; Hanke, Anton; Joseph, Benjamin P; Kokh, Daria B; Kovachka, Sandra; Manelfi, Candida; Mukherjee, Goutam; Muñiz-Chicharro, Abraham; Musiani, Francesco; Nunes-Alves, Ariane; Paiardi, Giulia; Rossetti, Giulia; Sadiq, S Kashif; Spyrakis, Francesca; Talarico, Carmine; Tsengenes, Alexandros; Wade, Rebecca C; Copeland, Conner; Gaiser, Jeremiah; Olson, Daniel R; Roy, Amitava; Venkatraman, Vishwesh; Wheeler, Travis J; Arthanari, Haribabu; Blaschitz, Klara; Cespugli, Marco; Durmaz, Vedat; Fackeldey, Konstantin; Fischer, Patrick D; Gorgulla, Christoph; Gruber, Christian; Gruber, Karl; Hetmann, Michael; Kinney, Jamie E; Padmanabha Das, Krishna M; Pandita, Shreya; Singh, Amit; Steinkellner, Georg; Tesseyre, Guilhem; Wagner, Gerhard; Wang, Zi-Fu; Yust, Ryan J; Druzhilovskiy, Dmitry S; Filimonov, Dmitry A; Pogodin, Pavel V; Poroikov, Vladimir; Rudik, Anastassia V; Stolbov, Leonid A; Veselovsky, Alexander V; De Rosa, Maria; De Simone, Giada; Gulotta, Maria R; Lombino, Jessica; Mekni, Nedra; Perricone, Ugo; Casini, Arturo; Embree, Amanda; Gordon, D Benjamin; Lei, David; Pratt, Katelin; Voigt, Christopher A; Chen, Kuang-Yu; Jacob, Yves; Krischuns, Tim; Lafaye, Pierre; Zettor, Agnès; Rodríguez, M Luis; White, Kris M; Fearon, Daren; Von Delft, Frank; Walsh, Martin A; Horvath, Dragos; Brooks, Charles L 3rd; Falsafi, Babak; Ford, Bryan; García-Sastre, Adolfo; Yup Lee, Sang; Naffakh, Nadia; Varnek, Alexandre; Klambauer, Günter; Hermans, Thomas M

MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions

MEDIATE——居家分子对接:将协作模拟转化为治疗方案

Vistoli, Giulio; Manelfi, Candida; Talarico, Carmine; Fava, Anna; Warshel, Arieh; Tetko, Igor V; Apostolov, Rossen; Ye, Yang; Latini, Chiara; Ficarelli, Federico; Palermo, Gianluca; Gadioli, Davide; Vitali, Emanuele; Varriale, Gaetano; Pisapia, Vincenzo; Scaturro, Marco; Coletti, Silvano; Gregori, Daniele; Gruffat, Daniel; Leija, Edgardo; Hessenauer, Sam; Delbianco, Alberto; Allegretti, Marcello; Beccari, Andrea R

Characterization of raloxifene as a potential pharmacological agent against SARS-CoV-2 and its variants

雷洛昔芬作为抗SARS-CoV-2及其变种病毒的潜在药物的特性分析

Iaconis, Daniela; Bordi, Licia; Matusali, Giulia; Talarico, Carmine; Manelfi, Candida; Cesta, Maria Candida; Zippoli, Mara; Caccuri, Francesca; Bugatti, Antonella; Zani, Alberto; Filippini, Federica; Scorzolini, Laura; Gobbi, Marco; Beeg, Marten; Piotti, Arianna; Montopoli, Monica; Cocetta, Veronica; Bressan, Silvia; Bucci, Enrico M; Caruso, Arnaldo; Nicastri, Emanuele; Allegretti, Marcello; Beccari, Andrea R

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel

利用大量分子动力学模拟数据来识别可靠的蛋白质结构,以优化虚拟筛选研究:以hTRPM8通道为例

Gervasoni, Silvia; Talarico, Carmine; Manelfi, Candida; Pedretti, Alessandro; Vistoli, Giulio; Beccari, Andrea R

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

结合不同的对接引擎和共识策略,设计并验证针对SARS-CoV-2 3CL蛋白酶的优化虚拟筛选方案

Manelfi, Candida; Gossen, Jonas; Gervasoni, Silvia; Talarico, Carmine; Albani, Simone; Philipp, Benjamin Joseph; Musiani, Francesco; Vistoli, Giulio; Rossetti, Giulia; Beccari, Andrea Rosario; Pedretti, Alessandro

Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel

结合分子动力学和分子对接模拟,开发针对hTRPM8通道的优化虚拟筛选靶向方案

Talarico, Carmine; Gervasoni, Silvia; Manelfi, Candida; Pedretti, Alessandro; Vistoli, Giulio; Beccari, Andrea R