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PDBsum entry 6nfi
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Transferase/transferase inhibitor
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PDB id
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6nfi
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References listed in PDB file
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Key reference
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Title
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Accelerating lead identification by high throughput virtual screening: prospective case studies from the pharmaceutical industry.
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Authors
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K.L.Damm-Ganamet,
N.Arora,
S.Becart,
J.P.Edwards,
A.D.Lebsack,
H.M.Mcallister,
M.I.Nelen,
N.L.Rao,
L.Westover,
J.J.M.Wiener,
T.Mirzadegan.
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Ref.
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J Chem Inf Model, 2019,
59,
2046-2062.
[DOI no: ]
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PubMed id
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Abstract
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At the onset of a drug discovery program, the goal is to identify novel
compounds with appropriate chemical features that can be taken forward as lead
series. Here, we describe three prospective case studies, Bruton Tyrosine Kinase
(BTK), RAR-Related Orphan Receptor γ t (RORγt), and Human Leukocyte Antigen DR
isotype (HLA-DR) to illustrate the positive impact of high throughput virtual
screening (HTVS) on the successful identification of novel chemical series. Each
case represents a project with a varying degree of difficulty due to the amount
of structural and ligand information available internally or in the public
domain to utilize in the virtual screens. We show that HTVS can be effectively
employed to identify a diverse set of potent hits for each protein system even
when the gold standard, high resolution structural data or ligand binding data
for benchmarking, is not available.
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