An overview of severe acute respiratory syndrome–coronavirus (SARS-CoV) 3CL protease inhibitors: peptidomimetics and small molecule chemotherapy
T Pillaiyar, M Manickam, V Namasivayam… - Journal of medicinal …, 2016 - ACS Publications
Severe acute respiratory syndrome (SARS) is caused by a newly emerged coronavirus that
infected more than 8000 individuals and resulted in more than 800 (10–15%) fatalities in …
infected more than 8000 individuals and resulted in more than 800 (10–15%) fatalities in …
Structure-based virtual screening for drug discovery: principles, applications and recent advances
E Lionta, G Spyrou, DK Vassilatis… - Current topics in …, 2014 - ingentaconnect.com
Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and
cost-efficient lead discovery and optimization. The application of rational, structure-based …
cost-efficient lead discovery and optimization. The application of rational, structure-based …
Improving scoring‐docking‐screening powers of protein–ligand scoring functions using random forest
The development of new protein–ligand scoring functions using machine learning
algorithms, such as random forest, has been of significant interest. By efficiently utilizing …
algorithms, such as random forest, has been of significant interest. By efficiently utilizing …
Concepts and applications of chemical fingerprint for hit and lead screening
J Yang, Y Cai, K Zhao, H Xie, X Chen - Drug Discovery Today, 2022 - Elsevier
Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …
Comparing the algorithms and characteristics among different types of fingerprints.• …
Docking techniques in pharmacology: How much promising?
Docking techniques in pharmacology: How much promising? - ScienceDirect Skip to main
contentSkip to article Elsevier logo Journals & Books Search RegisterSign in View PDF …
contentSkip to article Elsevier logo Journals & Books Search RegisterSign in View PDF …
Recognizing pitfalls in virtual screening: a critical review
The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …
means, by employing knowledge about the protein target (structure-based VS) or known …
Use of machine learning approaches for novel drug discovery
abstract Introduction: The use of computational tools in the early stages of drug development
has increased in recent decades. Machine learning (ML) approaches have been of special …
has increased in recent decades. Machine learning (ML) approaches have been of special …
Virtual screening: an endless staircase?
G Schneider - Nature Reviews Drug Discovery, 2010 - nature.com
Computational chemistry—in particular, virtual screening—can provide valuable
contributions in hit-and lead-compound discovery. Numerous software tools have been …
contributions in hit-and lead-compound discovery. Numerous software tools have been …
Hit identification and optimization in virtual screening: Practical recommendations based on a critical literature analysis: Miniperspective
A critical analysis of virtual screening results published between 2007 and 2011 was
performed. The activity of reported hit compounds from over 400 studies was compared to …
performed. The activity of reported hit compounds from over 400 studies was compared to …
Molecular docking: principles, advances, and its applications in drug discovery
MT Muhammed, E Aki-Yalcin - Letters in Drug Design & …, 2024 - ingentaconnect.com
Molecular docking is a structure-based computational method that generates the binding
pose and affinity between ligands and targets. There are many powerful docking programs …
pose and affinity between ligands and targets. There are many powerful docking programs …