Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) has led to the global pandemic of Coronavirus Disease (2019) (COVID-19), underscoring the urgency for effective antiviral drugs. Despite the development of different vaccination strategies,...
Understanding which viral variants evade neutralization is crucial for improving antibody-based treatments, especially with rapidly evolving viruses like SARS-CoV-2. Yet, conventional assays are labor intensive and cannot capture the full spectrum of...
Journal of chemical information and modeling
39818814
The global impact of SARS-CoV-2 highlights the need for treatments beyond vaccination, given the limited availability of effective medications. While Pfizer introduced , an FDA-approved antiviral targeting the SARS-CoV-2 main protease (Mpro), this st...
Journal of chemical information and modeling
39812134
Accurate prediction of drug-target interactions (DTIs) is pivotal for accelerating the processes of drug discovery and drug repurposing. MVCL-DTI, a novel model leveraging heterogeneous graphs for predicting DTIs, tackles the challenge of synthesizin...
Conflicting results from randomized trials regarding the efficacy of remdesivir for COVID-19 have been reported. We aimed to develop a neural network (NN) to identify COVID-19 patients who would derive the greatest survival benefit from remdesivir. T...
BACKGROUND: While the COVID-19 pandemic has induced massive discussion of available medications on social media, traditional studies focused only on limited aspects, such as public opinions, and endured reporting biases, inefficiency, and long collec...
Discovering therapeutic molecules requires the integration of both phenotype-based drug discovery (PDD) and target-based drug discovery (TDD). However, this integration remains challenging due to the inherent heterogeneity, noise, and bias present in...
Most antibodies for treating COVID-19 rely on binding the receptor-binding domain (RBD) of SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2). However, Omicron and its sub-lineages, as well as other heavily mutated variants, have rendered m...
Bioactivity optimization is a crucial and technical task in the early stages of drug discovery, traditionally carried out through iterative substituent optimization, a process that is often both time-consuming and expensive. To address this challenge...
BACKGROUND: Remdesivir (RDV) was the first antiviral approved for mild-to-moderate COVID-19 and for those patients at risk for progression to severe disease after clinical trials supported its association with improved outcomes. Real-world evidence (...