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COVID answers in Scientific Journals all over the world

American Chemical Society: Journal of Chemical Information and Modeling
  original article Date Title Authors   All Authors
1 [GO] 2021―Jul―27 Comprehensive Consensus Analysis of SARS-CoV-2 Drug Repurposing Campaigns Hazem Mslati, Francesco Gentile, Carl Perez, Artem Cherkasov
2 [GO] 2021―Jul―27 Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study Manuel A. Llanos, Melisa E. Gantner, Santiago Rodriguez, Lucas N. Alberca, Carolina L. Bellera, Alan Talevi, Luciana Gavernet
3 [GO] 2021―Jul―23 Knowledge Graph-Based Approaches to Drug Repurposing for COVID-19 Jacob Al-Saleem, Roger Granet, Srinivasan Ramakrishnan, Natalie A. Ciancetta, Catherine Saveson, Chris Gessner, Qiongqiong Zhou
4 [GO] 2021―Jul―19 Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro Jingyi Yang, Xiaoyuan Lin, Na Xing, Zhao Zhang, Haiwei Zhang, Haibo Wu, Weiwei Xue
5 [GO] 2021―Jun―22 Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis Yalong Cong, Yinghui Feng, Hui Ni, Fengdong Zhi, Yulu Miao, Bohuan Fang, et al. (+2)
6 [GO] 2021―May―28 Benchmarking the Ability of Common Docking Programs to Correctly Reproduce and Score Binding Modes in SARS-CoV-2 Protease Mpro Shani Zev, Keren Raz, Renana Schwartz, Reem Tarabeh, Prashant Kumar Gupta, Dan T. Major
7 [GO] 2021―May―03 Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease Terra Sztain, Rommie Amaro, J. Andrew McCammon
8 [GO] 2021―Apr―15 Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro Son Tung Ngo, Nguyen Minh Tam, Minh Quan Pham, Trung Hai Nguyen
9 [GO] 2021―Mar―30 Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening Giorgio Amendola, Roberta Ettari, Santo Previti, Carla Di Chio, Anna Messere, Salvatore Di Maro, et al. (+6)
10 [GO] 2021―Mar―18 Macrolides May Prevent Severe Acute Respiratory Syndrome Coronavirus 2 Entry into Cells: A Quantitative Structure Activity Relationship Study and Experimental Validation Jorge Galvez, Riccardo Zanni, Maria Galvez-Llompart, Jose Maria Benlloch
11 [GO] 2021―Mar―03 Biostructural Models for the Binding of Nucleoside Analogs to SARS-CoV-2 RNA-Dependent RNA Polymerase Andrew J. Prussia, Spandan Chennamadhavuni
12 [GO] 2021―Feb―23 Shedding Light on the Inhibitory Mechanisms of SARS-CoV-1/CoV-2 Spike Proteins by ACE2-Designed Peptides Frederico Campos Freitas, Paulo Henrique Borges Ferreira, Denize Cristina Favaro, Ronaldo Junio de Oliveira
13 [GO] 2021―Feb―06 Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening Anjela Manandhar, Benjamin E. Blass, Dennis J. Colussi, Imane Almi, Magid Abou-Gharbia, Michael L. Klein, Khaled M. Elokely
14 [GO] 2021―Jan―10 Computational Insight Into the Mechanism of SARS-CoV-2 Membrane Fusion Subhomoi Borkotoky, Debajit Dey, Manidipa Banerjee
15 [GO] 2020―Dec―17 Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 A. Acharya, R. Agarwal, M. B. Baker, J. Baudry, D. Bhowmik, S. Boehm, et al. (+45)
16 [GO] 2020―Nov―11 Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV-2 Main Protease Helen M. Deeks, Rebecca K. Walters, Jonathan Barnoud, David R. Glowacki, Adrian J. Mulholland
17 [GO] 2020―Sep―11 What Are the Odds of Finding a COVID-19 Drug from a Lab Repurposing Screen? Aled Edwards
18 [GO] 2020―Aug―27 Impact of early pandemic stage mutations on molecular dynamics of SARS-CoV-2 Mpro Olivier Sheik Amamuddy, Gennady M. Verkhivker, Özlem Tastan Bishop
19 [GO] 2020―Aug―12 Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server Chi Xu, Zunhui Ke, Chuandong Liu, Zhihao Wang, Denghui Liu, Lei Zhang, et al. (+12)
20 [GO] 2020―Jul―28 Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations Junjie Zou, Jian Yin, Lei Fang, Mingjun Yang, Tianyuan Wang, Weikun Wu, et al. (+2)
21 [GO] 2020―Jul―20 Structure-based virtual screening to discover potential lead molecules for the SARS-CoV-2 main protease Anuj Gahlawat, Navneet Kumar, Rajender kumar, Hardeep Sandhu, Inder Pal Singh, Saranjit Singh, et al. (+2)
22 [GO] 2020―Jul―17 SARS-CoV-2 Main Protease: A Molecular Dynamics Study Dimas Suarez, Natalia Diaz
23 [GO] 2020―Jul―16 Bioactivity Profile Similarities to Expand the Repertoire of COVID-19 Drugs Miquel Duran-Frigola, Martino Bertoni, Roi Blanco, Víctor Martínez, Eduardo Pauls, Víctor Alcalde, et al. (+12)
24 [GO] 2020―Jun―15 Fragment molecular orbital based interaction analyses on COVID-19 main protease - inhibitor N3 complex (PDB ID:6LU7) Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Yuma Handa, Kaori Fukuzawa, Yuto Komeiji, et al. (+2)
25 [GO] 2020―Jun―12 Decoding SARS-CoV-2 transmission, evolution and ramification on COVID-19 diagnosis, vaccine, and medicine Rui Wang, Yuta Hozumi, Changchuan Yin, Guowei Wei
26 [GO] 2020―Jun―12 Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease Son Tung Ngo, Ngoc Quynh Anh Pham, Ly Thi Le, Duc-Hung Pham, Van V. Vu
27 [GO] 2020―Jun―02 Discovery of New Hydroxyethylamine Analogs Against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation and Structure-Activity Relationship Studies Sumit Kumar, Prem Prakash Sharma, Uma Shankar, Dhruv Kumar, Sanjeev Kumar Joshi, Lindomar Pena, et al. (+5)
28 [GO] 2020―Apr―21 Fast Identification of Possible Drug Treatment of Coronavirus Disease -19 (COVID-19) Through Computational Drug Repurposing Study Junmei Wang
29 [GO] 2020―Apr―07 A Community Letter Regarding Sharing Bimolecular Simulation Data for COVID-19 Rommie E. Amaro, Adrian J. Mulholland


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