Mechanistic and thermodynamic characterization of antiviral inhibitors targeting nucleocapsid N-terminal domain of SARS-CoV-2
The nucleocapsid (N) protein of SARS-CoV-2 plays a pivotal role in encapsulating the viral
genome. Developing antiviral treatments for SARS-CoV-2 is imperative due to the …
genome. Developing antiviral treatments for SARS-CoV-2 is imperative due to the …
Machine learning in preclinical drug discovery
DB Catacutan, J Alexander, A Arnold… - Nature Chemical …, 2024 - nature.com
Drug-discovery and drug-development endeavors are laborious, costly and time consuming.
These programs can take upward of 12 years and cost US $2.5 billion, with a failure rate of …
These programs can take upward of 12 years and cost US $2.5 billion, with a failure rate of …
Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening
Virtual screening of large compound libraries to identify potential hit candidates is one of the
earliest steps in drug discovery. As the size of commercially available compound collections …
earliest steps in drug discovery. As the size of commercially available compound collections …
In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
The Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge
series is focused on identifying small molecule inhibitors of protein targets using …
series is focused on identifying small molecule inhibitors of protein targets using …
Recent advances in computer-aided structure-based drug design on ion channels
P Pliushcheuskaya, G Künze - International Journal of Molecular …, 2023 - mdpi.com
Ion channels play important roles in fundamental biological processes, such as electric
signaling in cells, muscle contraction, hormone secretion, and regulation of the immune …
signaling in cells, muscle contraction, hormone secretion, and regulation of the immune …
Using filters in virtual screening: A comprehensive guide to minimize errors and maximize efficiency
Virtual screening (VS) is increasingly becoming key in our search for novel drugs against
emerging therapeutic targets. Accordingly, this book chapter provides a brief description on …
emerging therapeutic targets. Accordingly, this book chapter provides a brief description on …
Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development
Understanding enzyme mechanisms is essential for unraveling the complex molecular
machinery of life. In this review, we survey the field of computational enzymology …
machinery of life. In this review, we survey the field of computational enzymology …
Computer simulation of molecular recognition in biomolecular system: from in silico screening to generalized ensembles
Y Fukunishi, J Higo, K Kasahara - Biophysical Reviews, 2022 - Springer
Prediction of ligand-receptor complex structure is important in both the basic science and the
industry such as drug discovery. We report various computation molecular docking methods …
industry such as drug discovery. We report various computation molecular docking methods …
A preliminary understanding of the relationship between synthetic phenolic antioxidants and early pregnancy loss: Uncovering the potential molecular mechanisms
Y Xu, N Zhang, Y Hu, F Chen, L Hu, C Liao… - Science of The Total …, 2024 - Elsevier
Mounting evidence suggests that environmental pollutants may affect reproductive health,
potentially leading to adverse outcomes like pregnancy loss. However, it remains unclear …
potentially leading to adverse outcomes like pregnancy loss. However, it remains unclear …
Computational approaches to enzyme inhibition by marine natural products in the search for new drugs
F Gago - Marine Drugs, 2023 - mdpi.com
The exploration of biologically relevant chemical space for the discovery of small bioactive
molecules present in marine organisms has led not only to important advances in certain …
molecules present in marine organisms has led not only to important advances in certain …