Pharmacophore-based virtual screening: a review of recent applications

Kim, Kyun-Hwan; Kim, Nam Doo; Seong, Baik Lin

doi:10.1517/17460441003592072

Cited by 82 publications

(33 citation statements)

References 76 publications

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“…Over the last two decades, multiple molecular modelling platforms have been developed that permit the in silico screening of potential inhibitors based on the proposed 3-dimensional structures of identified targets [35,36,37]. These structural biology-based approaches can identify potential inhibitors with predicted high-affinity binding to the active site or allosteric sites of bacterial targets.…”

Section: Comparative Genomicsmentioning

confidence: 99%

Using bacterial genomes and essential genes for the development of new antibiotics

Fields

Lee

McConnell

2017

Biochemical Pharmacology

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The shrinking antibiotic development pipeline together with the global increase in antibiotic resistant infections requires that new molecules with antimicrobial activity are developed. Traditional empirical screening approaches of natural and non-natural compounds have identified the majority of antibiotics that are currently available, however this approach has produced relatively few new antibiotics over the last few decades. The vast amount of bacterial genome sequence information that has become available since the sequencing of the first bacterial genome more than 20 years ago holds potential for contributing to the discovery of novel antimicrobial compounds. Comparative genomic approaches can identify genes that are highly conserved within and between bacterial species, and thus may represent genes that participate in key bacterial processes. Whole genome mutagenesis studies can also identify genes necessary for bacterial growth and survival under different environmental conditions, making them attractive targets for the development of novel inhibitory compounds. In addition, transcriptomic and proteomic approaches can be used to characterize RNA and protein levels on a cellular scale, providing information on bacterial physiology that can be applied to antibiotic target identification. Finally, bacterial genomes can be mined to identify biosynthetic pathways that produce many intrinsic antimicrobial compounds and peptides. In this review, we provide an overview of past and current efforts aimed at using bacterial genomic data in the discovery and development of novel antibiotics.

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Section: Comparative Genomicsmentioning

confidence: 99%

Using bacterial genomes and essential genes for the development of new antibiotics

Fields

Lee

McConnell

2017

Biochemical Pharmacology

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“…These virtual screening methods provide an opportunity to collect candidate molecules for a specific target in an automatic and systematic manner [51,52]. The validated Hypo1 was used as a 3D query to search the ginsenosides dataset using the fast flexible search option with a maximum omitted features value of '0' encoded in DS 2.5.…”

Section: Virtual Screeningmentioning

confidence: 99%

Computer-aided identification of EGFR tyrosine kinase inhibitors using ginsenosides from Panax ginseng

Natarajan¹,

Veerappan²,

Subramaniyam³

et al. 2013

Computers in Biology and Medicine

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“…Furthermore, a training set of known binders is required for pharmacophore modeling, which may be unavailable in the case of a new biomolecular target. For furthermore information, interested readers are directed to excellent reviews on the application of pharmacophore modeling in drug discovery published recently [84,[95][96][97].…”

Section: Comparison Of In Silico Screening Techniquesmentioning

confidence: 99%

In silico screening of quadruplex-binding ligands

Pui‐Yan

Chan

et al. 2012

Methods

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Pharmacophore-based virtual screening: a review of recent applications

Abstract: Although there are many hurdles yet to be resolved, virtual screening techniques will emerge as essential infrastructure and as a prerequisite for developing new lead compounds with therapeuticapplications.

Cited by 82 publications

References 76 publications

Using bacterial genomes and essential genes for the development of new antibiotics

Using bacterial genomes and essential genes for the development of new antibiotics

Computer-aided identification of EGFR tyrosine kinase inhibitors using ginsenosides from Panax ginseng

In silico screening of quadruplex-binding ligands

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