2021-12-03 

Recherche de traitements contre le COVID-19: Qubit Pharmaceuticals découvre de nouveaux inhibiteurs de la protéase principale du SARS-CoV-2

Recherche de traitements contre le COVID-19 :
En seulement six mois, Qubit Pharmaceuticals découvre de nouveaux inhibiteurs de la protéase principale du SARS-CoV-2, ouvrant la voie à de nouveaux traitements contre le COVID-19

Qubit Pharmaceuticals a pu découvrir de nouveaux inhibiteurs de la protéase principale du SARS-CoV-2 en un temps record ouvrant la voie à de nouveaux traitements contre le COVID-19
Qubit Pharmaceuticals annonce les résultats de son programme de recherche collaboratif sur la découverte d'inhibiteurs de la protéase principale (Mpro) du SARS-CoV-2, soutenu par les plateformes de calcul HPC du GENCI, d’AWS et de NVIDIA.

Fin 2020, le Laboratoire de Chimie Théorique (LCT) de l'Université de la Sorbonne/CNRS a fourni une simulation à ultra-haute résolution de la protéase principale du SARS-CoV-2 (Mpro)), permettant une meilleure compréhension de du fonctionnement de la protéine. Sur la base de cette simulation ultra-précise, Qubit Pharmaceuticals, en collaboration avec le LCT, l'Université de Padoue, la Fachhochschule Nordwestschweitz (FHNW) et Enamine, a pu identifier deux nouvelles familles de composés actifs contre Mpro.

En moins de 6 mois, ces résultats ont pu être obtenus grâce à la plateforme de simulation numérique propriétaire de Qubit Pharmaceutical, Atlas. Celle-ci a considérablement facilité la recherche de nouveaux inhibiteurs qui auraient normalement été laissés de côté en raison de leur complexité. Grâce à sa précision sans précédent, permettant de créer des jumeaux numériques, équivalents aux validations expérimentales, Atlas a permis d'éviter les étapes intermédiaires de chimie et de biologie permettant de raccourcir le temps nécessaire à la découverte de composés actifs. Ces composés ont ensuite été synthétisés par les chimistes d'Enamine et validés expérimentalement à l’université de Padoue. Le consortium va maintenant poursuivre ses efforts pour transformer ces composés en candidats médicaments.

Atlas est basé sur la dernière génération de logiciels de dynamique moléculaire, Tinker-HP. Tinker-HP est le résultat d'une collaboration de plus de 20 ans entre Sorbonne Université, l'Université de Washington à Saint Louis et l'Université du Texas à Austin.
Tinker-HP a reçu de nombreuses récompenses au cours des dernières années, dont le prix Atos Fourier pour le calcul de haute performance.
« Avec notre nouvelle génération de logiciels de simulation accélérés par le calcul haute performance (HPC) et les ordinateurs quantiques, nous pouvons espérer que la simulation aura un impact similaire sur la découverte de médicaments à ce que nous avons connu pour les industries aérospatiales ou automobiles : réduire massivement le coût et le temps de développement. Je suis convaincu que la précision accrue accru qu’ils offrent, couplée à des puissances de calcul massive permettront de lancer des programmes de développement de médicaments visant des protéines aujourd’hui encore mal connues pour améliorer la santé des patients », a déclaré Robert Marino, PDG de Qubit Pharmaceuticals. « Grâce à Atlas et au soutien du GENCI, d’AWS, et de NVIDIA, nous avons pu réaliser en six mois des recherches et des calculs qui auraient pris des années auparavant. »

Pour plus de renseignements sur cette annonce, vous trouverez ci-dessous le communiqué de presse dans sa totalité (en anglais).

Quantum Meets Chemistry: Qubit Pharmaceuticals Announces the Results of its ultra-fast Collaborative Work on Computationally-Driven Discovery of SARS-CoV-2 Main Protease inhibitors
 
Powered by HPC technology from AWS, GENCI, and NVIDIA, Qubit Pharmaceuticals has been able to discover new nanomolar active SARS-CoV-2 main protease inhibitors within only six months, paving the way for new treatments against COVID-19

Qubit Pharmaceuticals announced today the results of its collaborative work on the computationally-driven discovery of SARS-CoV-2 main protease (Mpro) inhibitors.
 
The COVID-19 pandemic has put the world on edge, claiming more than five million lives since December 2019. The disease, which stems from a coronavirus (CoV) called SARS-CoV-2 (Severe Acute Respiratory Syndrome, SARS), has triggered unprecedented research efforts around the world. Though vaccination strategies have been particularly successful with the rise of mRNA techniques, various programs have been launched to develop antivirals that can help patients that are not willing or not able to receive a vaccine. Despite these efforts, few treatments are currently available while it seems COVID-19 is here to stay.  
 
Computer-aided drug design using digital simulations has brought major hopes for the discovery of new treatments, as it can cut both the duration and costs associated with the process of new drug development. Yet, until now, available computational algorithms have failed to transform hopes into reality.  
 
At the end of 2020, the Laboratory of Theoretical Chemistry (LCT) at Sorbonne University/ CNRS delivered an ultra-high-resolution map of the main protease of SARS-CoV-2 (Mpro), enabling a better understanding of the protein. Building upon this ultra-precise simulation, Qubit Pharmaceuticals, together with LCT, Padova University, Fachhochschule Nordwestschweitz (FHNW), and Enamine, have been able to identify two very novel classes of active compounds against Mpro. These results were obtained in less than six months thanks to Qubit Pharmaceuticals proprietary platform, Atlas. It tremendously supported the exploration of novel and promising inhibitors that would have been normally disregarded because of their complexity. Because of its unprecedented precision, which is equivalent to experimental validation, Atlas allowed to avoid intermediate iterative chemistry and biology steps and provided a short-cut to the discovery of lead compounds with low nanomolar activity, synthesis routes to which were successfully designed and realized by skillful chemists at Enamine.
The consortium will now pursue its effort to develop the lead compounds.
 
Atlas is based on the latest generation of molecular dynamics software, Tinker-HP. Tinker-HP is the result of an intense collaboration between Sorbonne University, Washington University in Saint Louis, and the University of Texas at Austin. Tinker HP has received numerous accolades over the past years including the Atos Fourier prize for High Performance Computing.
 
“With next generation molecular dynamics software accelerated by HPC and Quantum computers, we can hope that simulation will impact drug discovery as much as it impacted aerospace or automotive industries by reducing massively their costs and development time. I am convinced that increased precision and massive computing power will unlock unknown proteins and make them available for drug discovery!”, said Robert Marino, CEO of Qubit Pharmaceuticals.  With the support and latest HPC technologies from AWS, GENCI and NVIDIA we have been able to achieve, in six months, research and computation that would have normally taken years before.”
 
Philippe Lavocat, Chairman and CEO of GENCI added: “During the crisis, GENCI was able to respond in a matter of days to national, European and global requests for “Urgent Computing” to help in the fight against COVID-19. In this project led by Qubit Pharmaceuticals, GENCI has provided an important amount of simulation resources in a very innovative process and essential path to win the fight: quickly and efficiently elaborate computer-aided drugs in order to save time in producing medicine adequate treatments or vaccines. Our commitment to Qubit Pharmaceuticals and Tinker-HP, one of the most innovative teams in France in the use of HPC, AI and soon quantum computing, against COVID-19, is a great source of pride and hope"
 
Julien Groues, Country Manager, Amazon Web Services (AWS) France said: “What this team has been able to accomplish in such a short time is a testament to the ways in which cloud computing continues to break down barriers in the field of medical research. With solutions from AWS, there is no need for researchers to invest in expensive on-premise high-performance compute or storage infrastructure, allowing them to innovate and move quickly at a time when every minute counts. The discovery of these two novel compounds is proof positive that medical researchers can do more with less in the cloud and brings hope to millions infected with COVID-19.”
 
Iaroslava Kos, Director of Business Development at Enamine commented: “The promise provided by computational designs in discovery of new drugs cannot be underestimated. Finding new active compounds by synthesis of just a handful of targets looks fantastic. We were happy to enter collaboration with Qubit Pharmaceuticals and helped them with the talent of our chemists to realize their goal. We look forward to continuing our successful collaboration towards the long-desired therapeutics against COVID-19.”
 
Craig Rhodes, EMEA Healthcare and Life Science Lead at NVIDIA said: "NVIDIA accelerates innovation in medicine, working with the leaders in drug discovery. NVIDIA Inception member Qubit Pharmaceuticals is driving advances in drug discovery using the latest NVIDIA datacenter platform. This technology enables enormous acceleration which wouldn't be possible with other solutions."
 
 
About Qubit Pharmaceuticals
Qubit Pharmaceuticals is a brand-new international company, spun off from CNAM, CNRS, University of Texas at Austin, Sorbonne University and Washington University, and based in Paris. Qubit Pharmaceuticals builds upon more than 20 years of R&D awarded by the most prestigious prizes. Qubit Pharmaceuticals is supported by Quantonation, a leading investment fund in quantum technologies in its mission to revolutionize the way drugs are developed and provide safer and more efficient drugs faster.Qubit Pharmaceuticals is laureate of the EIT health headstart program and incubated at Paris Biotech Santé.To learn more about Qubit Pharmaceuticals, visit https://qubit-pharmaceuticals.com/
 
About Enamine
Enamine is a scientifically driven CRO providing unique partnering opportunities in exploring new chemical space not limited to its 20 billion REAL Compounds in the current offer. The company combines access to the in-house produced screening libraries (3M in stock), building blocks (250K in stock) with a comprehensive suite of MedChem services to advance and accelerate the efforts in Drug Discovery.
For more information visit: https://enamine.net
 
About GENCI
Created by the French government in 2007, GENCI is a large-scale Research Infrastructure, public operator organization that aims to democratize the use of digital simulation through high-performance computing combined with artificial intelligence, to support French scientific and industrial competitiveness.
GENCI has three missions:
•    To implement the national strategy aiming at equipping French scientific open research with high-performance computing, storage and massive data processing resources associated with AI technologies, in conjunction with the three national computing centers,
•    To support the creation of an integrated HPC ecosystem on a national and European scale,
•    To promote digital simulation and HPC to academic research and industry.
GENCI is a civil company owned 49% by the French government, represented by the Ministry of Higher Education and Research, 20% by the CEA, 20% by the CNRS, 10% by the universities represented by the Conference of University Presidents and 1% by Inria.
https://www.genci.fr/en