| |
original article |
Date |
Title |
Authors Max. 6 Authors |
| 1 |
[GO] |
2024―Nov―23 |
The Chemical Space Spanned by Manually Curated Datasets of Natural and Synthetic Compounds with Activities against SARS-CoV-2 |
Jude Y. Betow, Gemma Turon, Clovis S. Metuge, Simeon Akame, Vanessa A. Shu, Oyere T. Ebob, Miquel Duran-Frigola, Fidele Ntie-Kang |
| 2 |
[GO] |
2024―Jul―08 |
Ensemble docking based virtual screening of SARS-CoV-2 main protease inhibitors |
Anastasia D. Fomina, Victoria I. Uvarova, Liubov I. Kozlovskaya, Vladimir A. Palyulin, Dmitry I. Osolodkin, Aydar A. Ishmukhametov |
| 3 |
[GO] |
2023―Oct―14 |
A community effort in SARS-CoV-2 drug discovery |
Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluís Raich, Robin Winter, Hatice Gokcan, Filipp Gusev, Evgeny M. Gutkin, Olexandr Isayev, Maria G. Kurnikova, Chamali H. Narangoda, Roman Zubatyuk, Ivan P. Bosko, Konstantin V. Furs, Anna D. Karpenko, Yury V. Kornoushenko, Mikita Shuldau, Artsemi Yushkevich, Mohammed B. Benabderrahmane, Patrick Bousquet-Melou, Ronan Bureau, Beatrice Charton, Bertrand C. Cirou, Gérard Gil, William J. Allen, Suman Sirimulla, Stanley Watowich, Nick A. Antonopoulos, Nikolaos E. Epitropakis, Agamemnon K. Krasoulis, Vassilis P. Pitsikalis, Stavros T. Theodorakis, Igor Kozlovskii, Anton Maliutin, Alexander Medvedev, Petr Popov, Mark Zaretckii, Hamid Eghbal-Zadeh, Christina Halmich, Sepp Hochreiter, Andreas Mayr, Peter Ruch, Michael Widrich, Francois Berenger, Ashutosh Kumar, Yoshihiro Yamanishi, Kam Y. J. Zhang, Emmanuel Bengio, Yoshua Bengio, Moksh J. Jain, Maksym Korablyov, Cheng-Hao Liu, Gilles Marcou, Enrico Glaab, Kelly Barnsley, Suhasini M. Iyengar, Mary Jo Ondrechen, V. Joachim Haupt, Florian Kaiser, Michael Schroeder, Luisa Pugliese, Simone Albani, Christina Athanasiou, Andrea Beccari, Paolo Carloni, Giulia D'Arrigo, Eleonora Gianquinto, Jonas Goßen, Anton Hanke, Benjamin P. Joseph, Daria B. Kokh, Sandra Kovachka, Candida Manelfi, Goutam Mukherjee, Abraham Muñiz-Chicharro, Francesco Musiani, Ariane Nunes-Alves, Giulia Paiardi, Giulia Rossetti, S. Kashif Sadiq, Francesca Spyrakis, Carmine Talarico, Alexandros Tsengenes, Rebecca C. Wade, Conner Copeland, Jeremiah Gaiser, Daniel R. Olson, Amitava Roy, Vishwesh Venkatraman, Travis J. Wheeler, Haribabu Arthanari, Klara Blaschitz, Marco Cespugli, Vedat Durmaz, Konstantin Fackeldey, Patrick D. Fischer, Christoph Gorgulla, Christian Gruber, Karl Gruber, Michael Hetmann, Jamie E. Kinney, Krishna M. Padmanabha Das, Shreya Pandita, Amit Singh, Georg Steinkellner, Guilhem Tesseyre, Gerhard Wagner, Zi-Fu Wang, Ryan J. Yust, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Pavel V. Pogodin, Vladimir Poroikov, Anastassia V. Rudik, Leonid A. Stolbov, Alexander V. Veselovsky, Maria De Rosa, Giada De Simone, Maria R. Gulotta, Jessica Lombino, Nedra Mekni, Ugo Perricone, Arturo Casini, Amanda Embree, D. Benjamin Gordon, David Lei, Katelin Pratt, Christopher A. Voigt, Kuang-Yu Chen, Yves Jacob, Tim Krischuns, Pierre Lafaye, Agnès Zettor, M. Luis Rodríguez, Kris M. White, Daren Fearon, Frank Von Delft, Martin A. Walsh, Dragos Horvath, Charles L. Brooks, Babak Falsafi, Bryan Ford, Adolfo García-Sastre, Sang Yup Lee, Nadia Naffakh, Alexandre Varnek, Günter Klambauer, Thomas M. Hermans |
| 4 |
[GO] |
2023―Aug―17 |
Development of novel ligands against SARS-CoV-2 M pro enzyme: An in silico and in vitro Study |
Maryam Hamzeh-Mivehroud, Navid Kaboudi, Nadine Krüger |
| 5 |
[GO] |
2023―Aug―17 |
A multi-tier computational screening framework to effectively search the mutational space of SARS-CoV-2 receptor binding motif to identify mutants with enhanced ACE2 binding abilities |
Sandipan Chakraborty, Chiranjeet Saha |
| 6 |
[GO] |
2023―Feb―10 |
Discovery of natural-derived M
pro
inhibitors as therapeutic candidates for COVID-19: Structure-based pharmacophore screening combined with QSAR analysis |
Mohammad A. Khanfar, Nada Salaas, Reem Abumostafa |
| 7 |
[GO] |
2022―Jan―24 |
Development and evaluation of peptidomimetic compounds against SARS-CoV-2 spike protein: an in silico and in vitro study |
Omid Zarei, Hannah Kleine-Weber, Markus Hoffmann, Maryam Hamzeh-Mivehroud |
| 8 |
[GO] |
2021―Oct―14 |
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS-CoV-2 Main Protease |
Pawan Kumar, Debasisa Mohanty |
| 9 |
[GO] |
2021―Sep―16 |
Screening of Clinically Approved and Investigation Drugs as Potential Inhibitors of SARS-CoV-2: A Combined
in silico
and
in vitro
Study |
Serdar Durdagi, Muge Didem Orhan, Busecan Aksoydan, Seyma Calis, Berna Dogan, Kader Sahin, Aida Shahraki, Necla Birgül Iyison, Timucin Avsar |
| 10 |
[GO] |
2021―Aug―11 |
ACE2-Variants Indicate Potential SARS-CoV-2-Susceptibility in Animals: A Molecular Dynamics Study |
Szymon Pach, Trung Ngoc Nguyen, Jakob Trimpert, Dusan Kunec, Nikolaus Osterrieder, Gerhard Wolber |
| 11 |
[GO] |
2021―May―21 |
In silico
Studies on the Interaction Between Mpro and PLpro From SARS-CoV-2 and Ebselen, its Metabolites and Derivatives |
Pablo Andrei Nogara, Folorunsho Bright Omage, Gustavo Roni Bolzan, Cássia Pereira Delgado, Michael Aschner, Laura Orian, João Batista Teixeira Rocha |
| 12 |
[GO] |
2021―Apr―27 |
Targeting SARS-CoV-2 Spike Protein/ACE2 Protein-Protein Interactions: a Computational Study |
Davide Pirolli, Benedetta Righino, Maria Cristina De Rosa |
| 13 |
[GO] |
2021―Mar―31 |
An Integrative
in Silico
Drug Repurposing Approach for Identification of Potential Inhibitors of SARS-CoV-2 Main Protease |
Nemanja Djokovic, Dusan Ruzic, Teodora Djikic, Sandra Cvijic, Jelisaveta Ignjatovic, Svetlana Ibric, Katarina Baralic, Aleksandra Buha Djordjevic, Marijana Curcic, Danijela Djukic-Cosic, Katarina Nikolic |
| 14 |
[GO] |
2020―Aug―04 |
Insights on 3D Structures of Potential Drug-Targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular Docking |
Favero Reisdorfer Paula, Mariana Sabo Fernandes, Francielly Silva da Silva, Ana Carolina Silva Grillo Freitas, Eduardo Borges de Melo, Gustavo Henrique Goulart Trossini |
| 15 |
[GO] |
2020―Jul―29 |
In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking |
Claudio Cavasotto, Juan Di Filippo |
| 16 |
[GO] |
2020―Jul―29 |
QSAR modeling of SARS-CoV Mpro inhibitors identifies Sufugolix, Cenicriviroc, Proglumetacin and other drugs as candidates for repurposing against SARS-CoV-2 |
Vinicius Alves, Tesia Bobrowski, Cleber Melo-Filho, Daniel Korn, Scott Auerbach, Charles Schmitt, Eugene Muratov, Alexander Tropsha |
| 17 |
[GO] |
2020―Jul―28 |
A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS-CoV-2 |
Verena Battisti, Oliver Wieder, Arthur Garon, Thomas Seidel, Ernst Urban, Thierry Langer |
| 18 |
[GO] |
2020―Mar―12 |
Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion Compounds |
Anh-Tien Ton, Francesco Gentile, Michael Hsing, Fuqiang Ban, Artem Cherkasov |
|
