A review of quantitative structure-activity relationship: the development and current status of data sets, molecular descriptors and mathematical models

J Li, T Zhao, Q Yang, S Du, L Xu - Chemometrics and Intelligent Laboratory …, 2024 - Elsevier
Abstract Develo** Quantitative Structure-Activity Relationship (QSAR) models applicable
to general molecules is of great significance for molecular design in many disciplines. This …

[HTML][HTML] An ISG15-Based High-Throughput Screening Assay for Identification and Characterization of SARS-CoV-2 Inhibitors Targeting Papain-like Protease

SK Samrat, P Kumar, Y Liu, K Chen, H Lee, Z Li… - Viruses, 2024 - mdpi.com
Emergence of newer variants of SARS-CoV-2 underscores the need for effective antivirals to
complement the vaccination program in managing COVID-19. The multi-functional papain …

Aminopyrimidine Derivatives as Multiflavivirus Antiviral Compounds Identified from a Consensus Virtual Screening Approach

MSM Serafim, T Kronenberger… - Journal of Chemical …, 2024 - ACS Publications
Around three billion people are at risk of infection by the dengue virus (DENV) and
potentially other flaviviruses. Worldwide outbreaks of DENV, Zika virus (ZIKV), and yellow …

[HTML][HTML] The Database Makes the Poison: How the Selection of Datasets in QSAR Models Impacts Toxicant Prediction of Higher Tier Endpoints

LD Burgoon, FM Kluxen, A Hüser, M Frericks - Regulatory Toxicology and …, 2024 - Elsevier
Abstract As the United States and the European Union continue their steady march towards
the acceptance of new approach methodologies (NAMs), we need to ensure that the …

Integration of LBDD and SBDD Studies on Drug Design: A Fatty Acid Amide Hydrolase (FAAH) Case Study

PAL Santana, MSM Ruas, GC Veríssimo… - Journal of the Brazilian …, 2024 - SciELO Brasil
The inhibition of the fatty acid amide hydrolase (FAAH), an endocannabinoid system
component, emerged as a potentially new therapeutic target for a range of clinical disorders …