Previously, our group predicted commercially available Food and Drug Administration (FDA) approved drugs that can inhibit each step of the replication of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) using a deep learning-based drug-ta...
The current pandemic outbreak clearly indicated the urgent need for tools allowing fast predictions of bioactivity of a large number of compounds, either available or at least synthesizable. In the computational chemistry toolbox, several such tools ...
International journal of molecular sciences
33557253
Severe Acute Respiratory Syndrome Corona Virus 2 has altered life on a global scale. A concerted effort from research labs around the world resulted in the identification of potential pharmaceutical treatments for CoVID-19 using existing drugs, as we...
This paper introduces a new hybrid approach (DBH) for solving gene selection problem that incorporates the strengths of two existing metaheuristics: binary dragonfly algorithm (BDF) and binary black hole algorithm (BBHA). This hybridization aims to i...
Proceedings of the National Academy of Sciences of the United States of America
34185681
The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), invades a human cell via human angiotensin-converting enzyme 2 (hACE2) as the entry, causing the severe coronavirus disease (COVID-19). The interactions between hACE...
The journal of physical chemistry letters
34086459
SARS-CoV and SARS-CoV-2 bind to the human ACE2 receptor in practically identical conformations, although several residues of the receptor-binding domain (RBD) differ between them. Herein, we have used molecular dynamics (MD) simulations, machine lear...
Small molecule modulators of protein-protein interactions (PPIs) are being pursued as novel anticancer, antiviral and antimicrobial drug candidates. We have utilized a large data set of experimentally validated PPI modulators and developed machine le...
Proceedings of the National Academy of Sciences of the United States of America
34588290
The association of the receptor binding domain (RBD) of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike protein with human angiotensin-converting enzyme 2 (hACE2) represents the first required step for cellular entry. SARS-CoV-2 ha...
Journal of cellular and molecular medicine
35593050
Increasing the information depth of single kidney biopsies can improve diagnostic precision, personalized medicine and accelerate basic kidney research. Until now, information on mRNA abundance and morphologic analysis has been obtained from differen...
The persistence of the global COVID-19 pandemic caused by the SARS-CoV-2 virus has continued to emphasize the need for point-of-care (POC) diagnostic tests for viral diagnosis. The most widely used tests, lateral flow assays used in rapid antigen tes...