Related papers: High-Throughput Virtual Screening of Small Molecul…
Future SARS-CoV-2 virus outbreak COVID-XX might possibly occur during the next years. However the pathology in humans is so recent that many clinical aspects, like early detection of complications, side effects after recovery or early…
Drug discovery through virtual screening (VS) has become a popular strategy for identifying hits against protein targets. Alongside VS, molecular design further expands accessible chemical space. Together, these approaches have the…
The SARS-CoV-2 pandemic has created a global race for a cure. One approach focuses on designing a novel variant of the human angiotensin-converting enzyme 2 (ACE2) that binds more tightly to the SARS-CoV-2 spike protein and diverts it from…
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…
Virtual screening of small molecules against protein targets can accelerate drug discovery and development by predicting drug-target interactions (DTIs). However, structure-based methods like molecular docking are too slow to allow for…
The clinical spectrum of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the strain of coronavirus that caused the COVID-19 pandemic, is broad, extending from asymptomatic infection to severe immunopulmonary reactions that, if…
Fast screening of drug molecules based on the ligand binding affinity is an important step in the drug discovery pipeline. Graph neural fingerprint is a promising method for developing molecular docking surrogates with high throughput and…
As the Coronavirus Disease 2019 (COVID-19) continues to impact many aspects of life and the global healthcare systems, the adoption of rapid and effective screening methods to prevent further spread of the virus and lessen the burden on…
Quantitative lung measures derived from computed tomography (CT) have been demonstrated to improve prognostication in coronavirus disease (COVID-19) patients, but are not part of the clinical routine since required manual segmentation of…
Virtual screening (VS) is an essential technique for understanding biomolecular interactions, particularly, drug design and discovery. The best-performing VS models depend vitally on three-dimensional (3D) structures, which are not…
COVID-19 severity is due to complications from SARS-Cov-2 but the clinical course of the infection varies for individuals, emphasizing the need to better understand the disease at the molecular level. We use clinical and multiple molecular…
Pattern detection and string matching are fundamental problems in computer science and the accelerated expansion of bioinformatics and computational biology have made them a core topic for both disciplines. The SARS-CoV-2 pandemic has made…
This study explores the use of deep learning techniques for analyzing lung Computed Tomography (CT) images. Classic deep learning approaches face challenges with varying slice counts and resolutions in CT images, a diversity arising from…
Coronavirus Disease 2019 (COVID-19) demonstrated the need for accurate and fast diagnosis methods for emergent viral diseases. Soon after the emergence of COVID-19, medical practitioners used X-ray and computed tomography (CT) images of…
We propose a novel numerical method able to determine efficiently and effectively the relationship of complementarity between portions of proteins surfaces. This innovative and general procedure, based on the representation of the molecular…
The severe acute respiratory syndrome coronavirus type-2 (SARS-CoV-2) caused a global pandemic and immensely affected the global economy. Accurate, cost-effective, and quick tests have proven substantial in identifying infected people and…
With the huge spike in the COVID-19 cases across the globe and reverse transcriptase-polymerase chain reaction (RT-PCR) test remains a key component for rapid and accurate detection of severe acute respiratory syndrome coronavirus 2…
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…
Deep Learning has achieved state of the art performance in medical imaging. However, these methods for disease detection focus exclusively on improving the accuracy of classification or predictions without quantifying uncertainty in a…
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…