Accelerating Molecular Docking using Machine Learning Methods
Sign Up to like & getrecommendations! Published in 2024 at "Molecular Informatics"
DOI: 10.1002/minf.202300167
Abstract: Virtual screening (VS) is one of the well‐established approaches in drug discovery which speeds up the search for a bioactive molecule and, reduces costs and efforts associated with experiments. VS helps to narrow down the… read more here.
Keywords: molecular docking; accelerating molecular; drug discovery; machine learning ... See more keywords
An integrated theoretical study on natural alkaloids as SARS-CoV-2 main protease inhibitors: a step toward discovery of potential drug candidates with anti-COVID-19 activity
Sign Up to like & getrecommendations! Published in 2025 at "RSC Advances"
DOI: 10.1039/d4ra06536k
Abstract: Background: in the twenty-first century, the emergence of COVID-19 as a highly transmissible pandemic disease caused by SARS-CoV-2 posed a significant threat to humanity. Aims & Objectives: the disease spreads through small respiratory droplets, necessitating… read more here.
Keywords: sars cov; theoretical study; docking scores; natural alkaloids ... See more keywords
Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-024-00904-2
Abstract: Neural processes (NPs) are models for meta-learning which output uncertainty estimates. So far, most studies of NPs have focused on low-dimensional datasets of highly-correlated tasks. While these homogeneous datasets are useful for benchmarking, they may… read more here.
Keywords: transfer learning; neural processes; generalization; docking scores ... See more keywords
Molecular Docking and In-Silico Analysis of Natural Biomolecules against Dengue, Ebola, Zika, SARS-CoV-2 Variants of Concern and Monkeypox Virus
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms231911131
Abstract: The emergence and rapid evolution of human pathogenic viruses, combined with the difficulties in developing effective vaccines, underline the need to develop innovative broad-spectrum antiviral therapeutic agents. The present study aims to determine the in… read more here.
Keywords: natural biomolecules; surface; docking scores; monkeypox virus ... See more keywords