Virtual screening: a real screening complement to high-throughput screening

2002 ◽  
Vol 30 (4) ◽  
pp. 797-799 ◽  
Author(s):  
J. Mestres
Keyword(s):  
Virtual Screening ◽  
High Throughput ◽  
High Throughput Screening ◽  
Oestrogen Receptor ◽  
Essential Elements ◽  
The Other ◽  
Receptor Subtype ◽  
Other Hand ◽  
Hit Identification

Virtual screening is being routinely used as an integral part of today's hit-identification strategies for, on one hand, prioritizing large corporate screening collections and, on the other hand, to extend the scope of screening to external databases. A brief description of the essential elements required for virtual screening and an application example to the identification of agonist hits for the oestrogen receptor subtype ERα are presented.

scholarly journals Action plan for hit identification (APHID): KAT6A as a case study

2020 ◽  
Vol 12 (5) ◽  
pp. 423-437 ◽  
Author(s):  
Xiangyan Yi ◽  
Lian Xue ◽  
Tim Thomas ◽  
Jonathan B Baell
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Action Plan ◽  
Hit Identification

Here, we describe our action plan for hit identification (APHID) that guides the process of hit triage, with elimination of less tractable hits and retention of more tractable hits. We exemplify the process with reference to our high-throughput screening (HTS) campaign against the enzyme, KAT6A, that resulted in successful identification of a tractable hit. We hope that APHID could serve as a useful, concise and digestible guide for those involved in HTS and hit triage, especially those that are relatively new to this exciting and continually evolving technology.

Pattern and Theme in Chrétien's ‘Yvain’

Traditio ◽  
1974 ◽  
Vol 30 ◽  
pp. 145-189
Author(s):  
Edward C. Schweitzer
Keyword(s):  
Essential Elements ◽  
The Other ◽  
Common Source ◽  
Moral Significance ◽  
Other Hand ◽  
Ultimate Source ◽  
Christian Psychology ◽  
Erec Et Enide ◽  
Thematic Coherence

Yvain, Chrétien's masterpiece, has been conventionally seen as a counterpoise to Erec et Enide, attempting to reconcile the conflicting claims of love and chivalry. The several versions of this interpretation are misleading, if not quite wrong, because they divert our attention from what is special about Yvain to what it has in common with Erec. In all of them the lion is peripheral, although for Chrétien himself the lion gave the romance its name: Le Chevalier au lion. I intend to argue that Yvain is rather a critique of the Arthurian ideal, using patristic — or, if one prefers, Christian — psychology to show its hero fall victim to the sins of superbia, invidia, and ira in the first part and triumph over them in the second. Chrétien, I propose, made the lion a symbol of ira as a power of the soul and as ambivalent emotion, so that the two-part figure of the Chevalier au Lion — Yvain with his lion — dramatizes the restoration of ideal order within Yvain himself. Since the story of Yvain derives almost certainly from a Celtic source, Chrétien's originality consists not in the main events but in their disposition and in the emphasis assigned them in order to reveal their psychological and moral significance. I shall use comparisons with the Welsh story of Owein and the Lady of the Fountain to set that originality in relief, for whether the Welsh romance itself is the ultimate source of Yvain or both develop from some common source, it very likely approximates the form of the story prior to Chrétien's revision. It contains all the essential elements of Chrétien's romance — except Yvain's meeting with the hermit and the dispute between the daughters of the Lord of Noire Espine — masterly in detail but loosely connected, without moral focus or thematic coherence. Yvain, on the other hand, is distinguished, as this essay will try to show, by Chrétien's use of a progression of parallel incidents, together with the symbolic figure of the lion, to reveal gradually the meaning of the whole.

The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data

2004 ◽  
Vol 44 (6) ◽  
pp. 2145-2156 ◽  
Author(s):  
G. Harper ◽  
G. S. Bravi ◽  
S. D. Pickett ◽  
J. Hussain ◽  
D. V. S. Green
Keyword(s):  
Virtual Screening ◽  
High Throughput ◽  
High Throughput Screening ◽  
Data Driven

scholarly journals Improved method of structure-based virtual screening based on ensemble learning

RSC Advances ◽  
2020 ◽  
Vol 10 (13) ◽  
pp. 7609-7618
Author(s):  
Jin Li ◽  
WeiChao Liu ◽  
Yongping Song ◽  
JiYi Xia
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
Ensemble Learning ◽  
High Throughput ◽  
High Throughput Screening ◽  
Screening Method ◽  
Improved Method ◽  
Complementary Technique

Virtual screening has become a successful alternative and complementary technique to experimental high-throughput screening technologies for drug design. This paper proposed a target-specific virtual screening method based on ensemble learning named ENS-VS.

scholarly journals Using the BioAssay Ontology for Analyzing High-Throughput Screening Data

2014 ◽  
Vol 20 (3) ◽  
pp. 402-415 ◽  
Author(s):  
Linda Zander Balderud ◽  
David Murray ◽  
Niklas Larsson ◽  
Uma Vempati ◽  
Stephan C. Schürer ◽  
...  
Keyword(s):  
High Throughput ◽  
High Throughput Screening ◽  
Method Comparison ◽  
Formyl Peptide Receptor ◽  
The Public ◽  
Starting Point ◽  
Technology Gaps ◽  
Formyl Peptide ◽  
Assay Methods ◽  
Hit Identification

High-throughput screening (HTS) is the main starting point for hit identification in drug discovery programs. This has led to a rapid increase of available screening data both within pharmaceutical companies and the public domain. We have used the BioAssay Ontology (BAO) 2.0 for assay annotation within AstraZeneca to enable comparison with external HTS methods. The annotated assays have been analyzed to identify technology gaps, evaluate new methods, verify active hits, and compare compound activity between in-house and PubChem assays. As an example, the binding of a fluorescent ligand to formyl peptide receptor 1 (FPR1, involved in inflammation, for example) in an in-house HTS was measured by fluorescence intensity. In total, 155 active compounds were also tested in an external ligand binding flow cytometry assay, a method not used for in-house HTS detection. Twelve percent of the 155 compounds were found active in both assays. By the annotation of assay protocols using BAO terms, internal and external assays can easily be identified and method comparison facilitated. They can be used to evaluate the effectiveness of different assay methods, design appropriate confirmatory and counterassays, and analyze the activity of compounds for identification of technology artifacts.

scholarly journals Fluorescence Detection-Based Functional Assay for High-Throughput Screening for MraY

2004 ◽  
Vol 48 (3) ◽  
pp. 897-902 ◽  
Author(s):  
Thérèse Stachyra ◽  
Christophe Dini ◽  
Paul Ferrari ◽  
Ahmed Bouhss ◽  
Jean van Heijenoort ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
High Pressure ◽  
Cell Wall ◽  
High Throughput ◽  
High Throughput Screening ◽  
Reaction Medium ◽  
The Other ◽  
Functional Assay ◽  
Liquid Chromatography Separation ◽  
Fluorescent Derivative

ABSTRACT We have developed a novel assay specific to MraY, which catalyzes the first membrane step in the biosynthesis of bacterial cell wall peptidoglycan. This was accomplished by using UDP-MurNAc-Nε -dansylpentapeptide, a fluorescent derivative of the MraY nucleotide substrate, and a partially purified preparation of MraY solubilized from membranes of an Escherichia coli overproducing strain. Two versions of the assay were developed, one consisting of the high-pressure liquid chromatography separation of the substrate and product (dansylated lipid I) and the other, without separation and adapted to the high-throughput format, taking advantage of the different fluorescence properties of the nucleotide and lipid I in the reaction medium. The latter assay was validated with a set of natural and synthetic MraY inhibitors.

Transforming Your Robotics Into an Infrastructure for the Future

1997 ◽  
Vol 2 (3) ◽  
pp. 139-143 ◽  
Author(s):  
John Babiak
Keyword(s):  
Data Management ◽  
High Throughput ◽  
High Throughput Screening ◽  
Core Competencies ◽  
The Other ◽  
Exploratory Research ◽  
Screening Process ◽  
Screen Design ◽  
Bar Codes ◽  
Computer Based

The four infrastructural elements for effective high throughput screening are Sample Sourcing, Screen Design, Robotic Hardware, and Data Management. These must all work together to achieve a balance between flexibility and productivity. Sample Sourcing can enhance the high throughput screening process when bar codes are used in a consistent and sensible manner which takes into account the way people think and work. Exploratory research that leads to core competencies in Screen Design can vastly streamline the development and implementation of a high throughput screen by providing scientist customers with specific guidelines which capitalize on your robotic strengths. Robotic Hardware architecture should be open to extension, computer-based, reliable, easy to use, and modified on an ongoing basis. Data Management needs to be pervasive and tie together the other components of the infrastructure. The essential ingredients, though, are motivated and well-trained people who will transform the tools of robotics and automation into the infrastructure needed for effective drug discovery.

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