Resources and computational strategies to advance small molecule SARS-CoV-2 discovery: Lessons from the pandemic and preparing for future health crises.

Computational and Structural Biotechnology Journal
Natesh Singh, Bruno Villoutreix


There is an urgent need to identify new therapies that prevent SARS-CoV-2 infection and improve the outcome of COVID-19 patients. This pandemic has thus spurred intensive research in most scientific areas and in a short period of time, several vaccines have been developed. But, while the race to find vaccines for COVID-19 has dominated the headlines, other types of therapeutic agents are being developed. In this mini-review, we report several databases and online tools that could assist the discovery of anti-SARS-CoV-2 small chemical compounds and peptides. We then give examples of studies that combined in silico and in vitro screening, either for drug repositioning purposes or to search for novel bioactive compounds. Finally, we question the overall lack of discussion and plan observed in academic research in many countries during this crisis and suggest that there is room for improvement.


Jan 2, 2003·Nature Reviews. Drug Discovery·Jonathan Knowles, Gianni Gromo
May 9, 2009·Drug Discovery Today·Claudio N Cavasotto, Sharangdhar S Phatak
Oct 17, 2009·Journal of Medicinal Chemistry·Andrew R LeachRobin Taylor
Aug 6, 2010·Drug Discovery Today·Stéphanie PérotBruno O Villoutreix
Sep 15, 2010·Methods in Molecular Biology·Peter Willett
Apr 2, 2011·Nature Reviews. Drug Discovery·Juswinder SinghAdrian Whitty
Nov 15, 2011·Nucleic Acids Research·Irina KufarevaRuben Abagyan
Jan 31, 2012·Chemistry & Biology·Sachin Surade, Tom L Blundell
Feb 10, 2012·Current Pharmaceutical Design·M Paul GleesonRobert C Glen
Nov 1, 2013·Nature Reviews. Drug Discovery·Barbara S SlusherMichelle Arkin
Dec 12, 2013·Seminars in Immunology·Jürgen SchellerStefan Rose-John
Jan 2, 2014·Pharmacological Reviews·Gregory SliwoskiEdward W Lowe
May 6, 2014·Expert Opinion on Drug Discovery·Matthew Segall
Oct 4, 2014·Methods : a Companion to Methods in Enzymology·Adrià Cereto-MassaguéSantiago Garcia-Vallve
Dec 3, 2014·Drug Discovery Today·Keld Fosgerau, Torsten Hoffmann
Dec 30, 2014·Drug Discovery Today·Allan M JordanDonald J Ogilvie
Mar 10, 2015·Progress in Biophysics and Molecular Biology·Mélaine A KuenemannBruno O Villoutreix
Apr 4, 2015·Current Opinion in Virology·Linling He, Jiang Zhu
May 29, 2015·Nature·Yann LeCunGeoffrey Hinton
Jun 20, 2015·Nature Reviews. Drug Discovery·Emma ShanksDaniel Ebner
Apr 26, 2016·Accounts of Chemical Research·Antonia StankRebecca C Wade
Jul 7, 2016·Immunotherapy·Toshio TanakaTadamitsu Kishimoto
Nov 22, 2016·Molecular Informatics·Stefan BietzMatthias Rarey
Nov 29, 2016·Drug Discovery Today·Aravindhan GanesanKhaled Barakat
Feb 28, 2017·The Journal of Clinical Investigation·Elena BekermanShirit Einav
Mar 14, 2017·Expert Review of Anti-infective Therapy·Cristiano SalataGiorgio Palù
Jul 16, 2017·Drug Discovery Today·Vishal B Siramshetty, Robert Preissner
Jul 25, 2017·Journal of Medicinal Chemistry·Antoine HenninotJohn M Nuss
Sep 14, 2017·Chemical Society Reviews·Handan AcarMatthew V Tirrell
Oct 27, 2017·Chimia·Mahendra AwaleJean-Louis Reymond
Nov 7, 2017·Nucleic Acids Research·Ezequiel J SosaDarío Fernández Do Porto
Nov 16, 2017·Expert Opinion on Drug Discovery·Xuewei LiuXiaojun Yao
Dec 2, 2017·Nature Reviews. Drug Discovery·Paul J Carter, Greg A Lazar
Dec 2, 2017·Clinical and Experimental Immunology·M PazhouhandehF Rahimi Jamnani
Dec 23, 2017·Nature Reviews. Drug Discovery·John WagnerChristopher P Austin
Dec 23, 2017·Clinical and Translational Science·John A WagnerChristopher P Austin
Feb 21, 2018·Advances in Protein Chemistry and Structural Biology·Andrew F Voter, James L Keck
Apr 11, 2018·The AAPS Journal·Yuemin Bian, Xiang-Qun Sean Xie
Apr 25, 2018·Database : the Journal of Biological Databases and Curation·Natalie P BonvinoTom C Karagiannis
May 10, 2018·Scientific Reports·Katarzyna OwczarekKrzysztof Pyrc
May 26, 2018·Current Opinion in Chemical Biology·Sandor VajdaAdrian Whitty
Jun 18, 2018·Trends in Biotechnology·Zuben E SaunaAmy S Rosenberg
Aug 3, 2018·Current Topics in Medicinal Chemistry·Rita MeloIrina S Moreira
Sep 7, 2018·Chemical Biology & Drug Design·Muhammed Tilahun Muhammed, Esin Aki-Yalcin
Oct 12, 2018·Current Topics in Medicinal Chemistry·Pingyuan Wang, Jia Zhou

❮ Previous
Next ❯

Related Concepts

Trending Feeds


Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Epigenetics Insights from Twin Studies

Find the latest research on epigenetics and twin studies here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.


Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Regulation of Vocal-Motor Plasticity

Dopaminergic projections to the basal ganglia and nucleus accumbens shape the learning and plasticity of motivated behaviors across species including the regulation of vocal-motor plasticity and performance in songbirds. Discover the latest research on the regulation of vocal-motor plasticity here.

Myocardial Stunning

Myocardial stunning is a mechanical dysfunction that persists after reperfusion of previously ischemic tissue in the absence of irreversible damage including myocardial necrosis. Here is the latest research.

Related Papers

The Journal of Pharmacology and Experimental Therapeutics
Zeenat A ShyrWei Zheng
Cytokine & Growth Factor Reviews
Maurizio Federico
Critical Reviews in Clinical Laboratory Sciences
Baoxu LinXiaosong Qin
Current Pharmaceutical Biotechnology
Sai M AkileshAshish Wadhwani
Human Vaccines & Immunotherapeutics
Ali A RabaanAlfonso J Rodriguez-Morales
© 2021 Meta ULC. All rights reserved