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

Drug repurposing screen to identify inhibitors of the RNA polymerase (nsp12) and helicase (nsp13) from SARS-CoV-2 replication and transcription complex

药物再利用筛选,以鉴定 SARS-CoV-2 复制和转录复合物中的 RNA 聚合酶 (nsp12) 和解旋酶 (nsp13) 抑制剂

Maria Kuzikov, Jeanette Reinshagen, Krzysztof Wycisk, Angela Corona, Francesca Esposito, Paolo Malune, Candida Manelfi, Daniela Iaconis, Andrea Beccari, Enzo Tramontano, Marcin Nowotny, Björn Windshügel, Philip Gribbon, Andrea Zaliani

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

Paclitaxel binds and activates C5aR1: A new potential therapeutic target for the prevention of chemotherapy-induced peripheral neuropathy and hypersensitivity reactions

紫杉醇结合并激活C5aR1:预防化疗引起的周围神经病变和超敏反应的新潜在治疗靶点

Laura Brandolini # ,Michele d'Angelo # ,Rubina Novelli ,Vanessa Castelli ,Cristina Giorgio ,Anna Sirico ,Pasquale Cocchiaro ,Francesco D'Egidio ,Elisabetta Benedetti ,Claudia Cristiano ,Antonella Bugatti ,Anna Ruocco ,Pier Giorgio Amendola ,Carmine Talarico ,Candida Manelfi ,Daniela Iaconis ,Andrea Beccari ,Andreza U Quadros ,Thiago M Cunha ,Arnaldo Caruso ,Roberto Russo ,Annamaria Cimini ,Andrea Aramini ,Marcello Allegretti

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