Related papers: Large-scale ligand-based virtual screening for SAR…

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…

The G-protein coupled receptor (GPCR) superfamily is currently the largest class of therapeutic targets. \textit{In silico} prediction of interactions between GPCRs and small molecules is therefore a crucial step in the drug discovery…

Protein-protein interaction (PPI) networks have been used to investigate the influence of SARS-CoV-2 viral proteins on the function of human cells, laying out a deeper understanding of COVID--19 and providing ground for drug repurposing…

The Coronavirus Disease 2019 (COVID-19) pandemic has infected over 10 million people globally with a relatively high mortality rate. There are many therapeutics undergoing clinical trials, but there is no effective vaccine or therapy for…

The novel coronavirus disease, named COVID-19, emerged in China in December 2019, and has rapidly spread around the world. It is clearly urgent to fight COVID-19 at global scale. The development of methods for identifying drug uses based on…

The pandemic of novel SARS-CoV-2 also known as COVID-19 has been spreading worldwide, causing rampant loss of lives. Medical imaging such as CT, X-ray, etc., plays a significant role in diagnosing the patients by presenting the visual…

COVID-19 infection caused by SARS-CoV-2 pathogen is a catastrophic pandemic outbreak all over the world with exponential increasing of confirmed cases and, unfortunately, deaths. In this work we propose an AI-powered pipeline, based on the…

Despite decades of advancements in automated ligand screening, large-scale drug discovery remains resource-intensive and requires post-processing hit selection, a step where chemists manually select a few promising molecules based on their…

Effective, sensitive, and reliable diagnostic reagents are of paramount importance for combating the ongoing coronavirus disease 2019 (COVID-19) pandemic at a time there is no preventive vaccine nor specific drug available for severe acute…

The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical…

Structure-based virtual screening (SBVS) is a key computational strategy for identifying potential drug candidates by estimating the binding free energies (delta G_bind) of protein-ligand complexes. The immense size of chemical libraries,…

Novel coronavirus (COVID-19) outbreak, has raised a calamitous situation all over the world and has become one of the most acute and severe ailments in the past hundred years. The prevalence rate of COVID-19 is rapidly rising every day…

In light of the continuous transmission and evolution of SARS-CoV-2 coupled with a significant decline in clinical testing, there is a pressing need for scalable, cost-effective, long-term, passive surveillance tools to effectively monitor…

Deep learning has been used to assist in the analysis of medical imaging. One such use is the classification of Computed Tomography (CT) scans when detecting for COVID-19 in subjects. This paper presents Cov3d, a three dimensional…

The emergence of COVID-19 has severely compromised the arsenal of antiviral and antibiotic drugs. Drug discovery is a multistep process with a high failure rate, high cost and it takes approximately 10-12 years for the development of new…

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…

The pharmaceutical Research and development (R&D) process is lengthy and costly, taking nearly a decade to bring a new drug to the market. However, advancements in biotechnology, computational methods, and machine learning algorithms have…

The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…

In a viral pandemic, a few important tests are required for successful containment of the virus and reduction in severity of the infection. Among those tests, a test for the neutralizing ability of an antibody is crucial for assessment of…

The outbreak of COVID-19 disease caused more than 100,000 deaths so far in the USA alone. It is necessary to conduct an initial screening of patients with the symptoms of COVID-19 disease to control the spread of the disease. However, it is…