Related papers: Predicting inhibitors for SARS-CoV-2 RNA-dependent…

SARS-CoV-2 coronavirus infection is mediated by the binding of its spike protein to the angiotensin-converting enzyme 2 (ACE2), which plays a pivotal role in the renin-angiotensin system (RAS). The study of RAS dysregulation due to…

SARS-CoV-2 is an upper respiratory system RNA virus that has caused over 3 million deaths and infecting over 150 million worldwide as of May 2021. With thousands of strains sequenced to date, SARS-CoV-2 mutations pose significant challenges…

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…

We report a fast-track computationally-driven discovery of new SARS-CoV2 Main Protease (M$^{pro}$) inhibitors whose potency range from mM for initial non-covalent ligands to sub-$\mu$M for the final covalent compound (IC50=830 +/- 50 nM).…

With the goal of designing novel inhibitors for SARS-CoV-1 and SARS-CoV-2, we propose the general molecule optimization framework, Molecular Neural Assay Search (MONAS), consisting of three components: a property predictor which identifies…

Coronavirus disease (COVID-19) is an infectious disease discovered in 2019 and currently in outbreak across the world. Lung injury with severe respiratory failure is the leading cause of death in COVID-19, brought by severe acute…

The world is still struggling in controlling and containing the spread of the COVID-19 pandemic caused by the SARS-CoV-2 virus. The medical conditions associated with SARS-CoV-2 infections have resulted in a surge in the number of patients…

The accurate prediction of B-cell epitopes is critical for guiding vaccine development against infectious diseases, including SARS and COVID-19. This study explores the use of a deep neural network (DNN) model to predict B-cell epitopes for…

The outbreak of the coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has become a worldwide public health crisis. When the SARS-CoV-2 enters the biological fluids in the human body,…

The black-box nature of machine learning models hinders the deployment of some high-accuracy models in medical diagnosis. It is risky to put one's life in the hands of models that medical researchers do not fully understand. However,…

Coronavirus disease 2019 (COVID-19) is the highly contagious illness caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The standard diagnostic testing procedure for COVID-19 is testing a nasopharyngeal swab for…

The recent outbreak of SARS COV-2 gave us a unique opportunity to study for a non interventional and sustainable AI solution. Lung disease remains a major healthcare challenge with high morbidity and mortality worldwide. The predominant…

The rapid spread of the COVID-19 pandemic has resulted in an unprecedented amount of sequence data of the SARS-CoV-2 genome -- millions of sequences and counting. This amount of data, while being orders of magnitude beyond the capacity of…

Tremendous effort has been given to the development of diagnostic tests, preventive vaccines, and therapeutic medicines for coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Much of…

The 2019 novel coronavirus disease (COVID-19), with a starting point in China, has spread rapidly among people living in other countries, and is approaching approximately 34,986,502 cases worldwide according to the statistics of European…

We have applied a computational strategy, based on the synergy of virtual screening, docking and molecular dynamics techniques, aimed at identifying possible lead compounds for the non-covalent inhibition of the main protease 3CL-pro of the…

Coronavirus disease (COVID-19) is a contagious infection caused by severe acute respiratory syndrome coronavirus-2 (SARS-COV-2) and it has infected and killed millions of people across the globe. In the absence of specific drugs or vaccines…

The novel nature of SARS-CoV-2 calls for the development of efficient de novo drug design approaches. In this study, we propose an end-to-end framework, named CogMol (Controlled Generation of Molecules), for designing new drug-like small…

COVID-19 has affected the world tremendously. It is critical that biological experiments and clinical designs are informed by computational approaches for time- and cost-effective solutions. Comparative analyses particularly can play a key…

A novel strain of coronavirus, namely, COVID-19 has been identified in Wuhan city of China in December 2019. There are no specific therapies available and investigations regarding the treatment of the COVID-19 are still lacking. This…