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.• …
In silico pharmacology for drug discovery: applications to targets and beyond
Computational (in silico) methods have been developed and widely applied to
pharmacology hypothesis development and testing. These in silico methods include …
pharmacology hypothesis development and testing. These in silico methods include …
Novel method for generating structure-based pharmacophores using energetic analysis
We describe a novel method to develop energetically optimized, structure-based
pharmacophores for use in rapid in silico screening. The method combines pharmacophore …
pharmacophores for use in rapid in silico screening. The method combines pharmacophore …
PharmaGist: a webserver for ligand-based pharmacophore detection
D Schneidman-Duhovny, O Dror, Y Inbar… - Nucleic acids …, 2008 - academic.oup.com
Predicting molecular interactions is a major goal in rational drug design. Pharmacophore,
which is the spatial arrangement of features that is essential for a molecule to interact with a …
which is the spatial arrangement of features that is essential for a molecule to interact with a …
Structure and ligand based drug design strategies in the development of novel 5-LOX inhibitors
P Aparoy, K Kumar Reddy… - Current medicinal …, 2012 - ingentaconnect.com
Lipoxygenases (LOXs) are non-heme iron containing dioxygenases involved in the
oxygenation of polyunsaturated fatty acids (PUFAs) such as arachidonic acid (AA) …
oxygenation of polyunsaturated fatty acids (PUFAs) such as arachidonic acid (AA) …
HIV‐1 NNRTIs: structural diversity, pharmacophore similarity, and impliations for drug design
P Zhan, X Chen, D Li, Z Fang… - Medicinal research …, 2013 - Wiley Online Library
Nonnucleoside reverse transcriptase inhibitors (NNRTIs) nowadays represent very potent
and most promising anti‐AIDS agents that specifically target the HIV‐1 reverse transcriptase …
and most promising anti‐AIDS agents that specifically target the HIV‐1 reverse transcriptase …
Virtual screening for the discovery of bioactive natural products
JM Rollinger, H Stuppner, T Langer - Natural compounds as drugs …, 2008 - Springer
In this survey the impact of the virtual screening concept is discussed in the field of drug
discovery from nature. Confronted by a steadily increasing number of secondary metabolites …
discovery from nature. Confronted by a steadily increasing number of secondary metabolites …
Evolution of in silico strategies for protein-protein interaction drug discovery
SJY Macalino, S Basith, NAB Clavio, H Chang, S Kang… - Molecules, 2018 - mdpi.com
The advent of advanced molecular modeling software, big data analytics, and high-speed
processing units has led to the exponential evolution of modern drug discovery and better …
processing units has led to the exponential evolution of modern drug discovery and better …
Pharmacophore modeling: advances, limitations, and current utility in drug discovery
X Qing, X Yin Lee, J De Raeymaeker… - Journal of Receptor …, 2014 - Taylor & Francis
Pharmacophore modeling is a successful yet very diverse subfield of computer-aided drug
design. The concept of the pharmacophore has been widely applied to the rational design of …
design. The concept of the pharmacophore has been widely applied to the rational design of …
Pharmacophore-based virtual screening
H Sun - Current medicinal chemistry, 2008 - ingentaconnect.com
Virtual screening (VS) is an important component of cheminformatics and molecular
modeling. An abundance of structural information, indicated by both the ever-increasing …
modeling. An abundance of structural information, indicated by both the ever-increasing …