Ci PPT 8 Qsar
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eashan2007tCi PPT 8 Qsar
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eashan2007tDrug Discovery & Drug Design
Screening of compounds through
computational tools
(Virtual Screening)
Virtual Screening
Compared with traditional experimental high-
throughput screening (HTS), virtual screening (VS) is a
more direct and rational drug discovery approach and
has the advantage of low cost and effective screening.
VS can be classified into ligand-based and structure-
based methods.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3151162/pdf/nihms-308746.pdf
http://www.slideshare.net/chupvl/interaction-fingerprint-1d-encoding-of-3d-proteinligand-information
Virtual Screening
When a set of active ligand molecules is known and little
or no structural information is available for targets, the
ligand-based methods, such as QSAR methods can be
employed.
As to structure-based drug design, when the crystal
structure of target is available, molecular docking is the
most common method which has been widely used ever
since the early 1980s.
http://www.sciencedirect.com/science/article/pii/S1876107010000556
http://iitb.vlab.co.in/?sub=41&brch=118&sim=698&cnt=1
Ligand-based Drug Design
Also called indirect drug design which relies on
knowledge of other molecules that bind to the biological
target of interest.
In other words, a model of the biological target may be
built based on the knowledge of what binds to it, and
this model in turn may be used to design new molecular
entities that interact with the target (e.g.
Pharmacophore modeling).
http://strbio.biochem.nchu.edu.tw/classes/special%20topics%20biochem/course%20ppts/rational%20drug%20design-2014.pdf
QSAR
https://www.youtube.com/watch?v=klIjC8riXmQ
QSAR
https://www.youtube.com/watch?v=klIjC8riXmQ
Compound Activity Hydrophobicity Molar refractivity
synthesized (LogEC50) (ϕ) (MR)
1 1.07 0.00 1.03
2 0.09 0.71 6.03
3 0.66 -0.28 7.36
4 1.42 -0.57 6.33
5 -0.62 1.96 25.36
6 0.64 0.18 15.55
7 -0.46 1.12 13.94
Activity (LogEC50) = f (Hydrophobicity (ϕ), Molar refractivity (MR))
QSAR
QSAR
https://www.youtube.com/watch?v=klIjC8riXmQ
QSAR
QSAR modeling example
https://www.youtube.com/watch?v=klIjC8riXmQ
QSAR
QSAR modeling by Regression methods
https://www.youtube.com/watch?v=klIjC8riXmQ
