scholarly journals Hit identification of FGFR1 inhibitors using receptor-based virtual screening

2019 ◽  
Vol 35 (2) ◽  
pp. 143-151
Author(s):  
S. S. Tarnavskiy ◽  
M. V. Protopopov ◽  
O. V. Borovykov ◽  
A. O. Pryhodko ◽  
V. G. Bdzhola ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Hit Identification

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 Back Cover: Hit Identification of a Novel Dual Binder forh-telo/c-mycG-Quadruplex by a Combination of Pharmacophore Structure-Based Virtual Screening and Docking Refinement (ChemMedChem 16/2016)

ChemMedChem ◽  
2016 ◽  
Vol 11 (16) ◽  
pp. 1875-1875
Author(s):  
Roberta Rocca ◽  
Giosuè Costa ◽  
Anna Artese ◽  
Lucia Parrotta ◽  
Francesco Ortuso ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Back Cover ◽  
Hit Identification

Modeling Choices for Virtual Screening Hit Identification

2011 ◽  
Vol 30 (9) ◽  
pp. 765-777 ◽  
Author(s):  
Charles Bergeron ◽  
Michael Krein ◽  
Gregory Moore ◽  
Curt M. Breneman ◽  
Kristin P. Bennett
Keyword(s):  
Virtual Screening ◽  
Hit Identification

Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery

2020 ◽  
Vol 60 (9) ◽  
pp. 4144-4152 ◽  
Author(s):  
Xin Cindy Yan ◽  
John M. Sanders ◽  
Ying-Duo Gao ◽  
Matthew Tudor ◽  
Andrew M. Haidle ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Virtual Screening ◽  
Small Molecule ◽  
Screening Techniques ◽  
Small Molecule Drug ◽  
Hit Identification

scholarly journals Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis

2013 ◽  
Vol 56 (17) ◽  
pp. 6560-6572 ◽  
Author(s):  
Tian Zhu ◽  
Shuyi Cao ◽  
Pin-Chih Su ◽  
Ram Patel ◽  
Darshan Shah ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Literature Analysis ◽  
Hit Identification ◽  
Practical Recommendations ◽  
Critical Literature

scholarly journals Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

2012 ◽  
Vol 9 (77) ◽  
pp. 3196-3207 ◽  
Author(s):  
Pedro J. Ballester ◽  
Martina Mangold ◽  
Nigel I. Howard ◽  
Richard L. Marchese Robinson ◽  
Chris Abell ◽  
...  
Keyword(s):  
Virtual Screening ◽  
High Throughput Screening ◽  
Streptomyces Coelicolor ◽  
Screening Tools ◽  
Molecular Scaffolds ◽  
Efficient Manner ◽  
Modern Drug ◽  
Screening Protocol ◽  
Molecular Databases ◽  
Hit Identification

One of the initial steps of modern drug discovery is the identification of small organic molecules able to inhibit a target macromolecule of therapeutic interest. A small proportion of these hits are further developed into lead compounds, which in turn may ultimately lead to a marketed drug. A commonly used screening protocol used for this task is high-throughput screening (HTS). However, the performance of HTS against antibacterial targets has generally been unsatisfactory, with high costs and low rates of hit identification. Here, we present a novel computational methodology that is able to identify a high proportion of structurally diverse inhibitors by searching unusually large molecular databases in a time-, cost- and resource-efficient manner. This virtual screening methodology was tested prospectively on two versions of an antibacterial target (type II dehydroquinase from Mycobacterium tuberculosis and Streptomyces coelicolor ), for which HTS has not provided satisfactory results and consequently practically all known inhibitors are derivatives of the same core scaffold. Overall, our protocols identified 100 new inhibitors, with calculated K i ranging from 4 to 250 μM (confirmed hit rates are 60% and 62% against each version of the target). Most importantly, over 50 new active molecular scaffolds were discovered that underscore the benefits that a wide application of prospectively validated in silico screening tools is likely to bring to antibacterial hit identification.

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