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Global coronavirus disease pandemic (COVID-19) caused by newly identified SARS- CoV-2 coronavirus continues to claim the lives of thousands of people worldwide. The unavailability of specific medications to treat COVID-19 has led to drug…

Quantitative Methods · Quantitative Biology 2020-06-12 Romeo Cozac , Nazim Medzhidov , Shinya Yuki

The coronavirus disease 2019 (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected near 5 million people and led to over 0.3 million deaths. Currently, there is no specific anti-SARS-CoV-2…

Biomolecules · Quantitative Biology 2020-05-21 Kaifu Gao , Duc Duy Nguyen , Jiahui Chen , Rui Wang , Guo-Wei Wei

COVID-19 is a devastating respiratory and inflammatory illness caused by a new coronavirus that is rapidly spreading throughout the human population. Over the past 6 months, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the…

Structure-based Deep Fusion models were recently shown to outperform several physics- and machine learning-based protein-ligand binding affinity prediction methods. As part of a multi-institutional COVID-19 pandemic response, over 500…

The world has witnessed unprecedented human and economic loss from the COVID-19 disease, caused by the novel coronavirus SARS-CoV-2. Extensive research is being conducted across the globe to identify therapeutic agents against the…

Biomolecules · Quantitative Biology 2020-04-09 Rohit Batra , Henry Chan , Ganesh Kamath , Rampi Ramprasad , Mathew J. Cherukara , Subramanian Sankaranarayanan

The integration of machine learning methods into bioinformatics provides particular benefits in identifying how therapeutics effective in one context might have utility in an unknown clinical context or against a novel pathology. We aim to…

Machine Learning · Computer Science 2020-06-29 Semih Cantürk , Aman Singh , Patrick St-Amant , Jason Behrmann

Due to the current severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, there is an urgent need for novel therapies and drugs. We conducted a large-scale virtual screening for small molecules that are potential CoV-2…

The global pandemic due to emergence of COVID 19 has created the unrivaled public health crisis. It has huge morbidity rate never comprehended in the recent decades. Researchers have made many efforts to find the optimal solution of this…

Quantitative Methods · Quantitative Biology 2024-09-26 Imra Aqeel

Due to SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) being a novel virus, there are currently no known effective antiviral drugs capable of slowing its progress. To accelerate the discovery of potential drug candidates,…

Biomolecules · Quantitative Biology 2020-09-29 Lokesh Agrawal , Thanasis Poullikkas , Scott Eisenhower , Carlo Monsanto , Ranjith Kumar Bakku

With the fast development of COVID-19 into a global pandemic, scientists around the globe are desperately searching for effective antiviral therapeutic agents. Bridging systems biology and drug discovery, we propose a deep learning…

Quantitative Methods · Quantitative Biology 2020-11-24 Jannis Born , Matteo Manica , Joris Cadow , Greta Markert , Nil Adell Mill , Modestas Filipavicius , María Rodríguez Martínez

Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One promising…

There have been more than 850,000 confirmed cases and over 48,000 deaths from the human coronavirus disease 2019 (COVID-19) pandemic, caused by novel severe acute respiratory syndrome coronavirus (SARS-CoV-2), in the United States alone.…

Quantitative Methods · Quantitative Biology 2020-05-25 Xiangxiang Zeng , Xiang Song , Tengfei Ma , Xiaoqin Pan , Yadi Zhou , Yuan Hou , Zheng Zhang , George Karypis , Feixiong Cheng

A new coronavirus identified as SARS-CoV-2 virus has brought the world to a state of crisis, causing a major pandemic, claiming more than 433,000 lives and instigating major financial damage to the global economy. Despite current efforts,…

Biomolecules · Quantitative Biology 2020-06-18 Mohsen Chitsaz

SARS-CoV2, which causes coronavirus disease (COVID-19) is continuing to spread globally and has become a pandemic. People have lost their lives due to the virus and the lack of counter measures in place. Given the increasing caseload and…

Coronavirus Disease 2019 (COVID-19) is a rapidly emerging respiratory disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to the rapid human-to-human transmission of SARS-CoV-2, many healthcare systems…

Machine Learning · Computer Science 2020-12-01 Patrick Schwab , August DuMont Schütte , Benedikt Dietz , Stefan Bauer

The recent global pandemic of Coronavirus Disease 2019 (COVID-19) caused by the new coronavirus SARS-CoV-2 presents an urgent need for new therapeutic candidates. Many efforts have been devoted to screening existing drug libraries with the…

Quantitative Methods · Quantitative Biology 2020-07-27 Hu Zhu , Catherine Z. Chen , Srilatha Sakamuru , Anton Simeonov , Mathew D. Hall , Menghang Xia , Wei Zheng , Ruili Huang

The pandemic prevalence of COVID-19 has become a very serious global health issue. Scientists all over the world have been heavily invested in the discovery of a drug to combat SARS-CoV-2. It has been found that RNA-dependent RNA Polymerase…

SARS-COV-2 is a positive single-strand RNA-based macromolecule that has caused the death of more than 6.3 million people since June 2022. Moreover, by disturbing global supply chains through lockdown, the virus has indirectly caused…

Biomolecules · Quantitative Biology 2022-11-01 Imra Aqeel , Abdul Majid

In the past several months, COVID-19 has spread over the globe and caused severe damage to the people and the society. In the context of this severe situation, an effective drug discovery method to generate potential drugs is extremely…

Machine Learning · Computer Science 2021-04-26 Tianyue Cheng , Tianchi Fan , Landi Wang

The discovery of novel inhibitor molecules for emerging drug-target proteins is widely acknowledged as a challenging inverse design problem: Exhaustive exploration of the vast chemical search space is impractical, especially when the target…

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