Pharmacophore mapping and screening involves generating pharmacophore models to identify potential drug candidates. A pharmacophore represents the molecular features responsible for a drug's biological activity, including hydrophobic groups, charged groups, and hydrogen bond donors or acceptors. Pharmacophore mapping can be done through ligand-based or structure-based approaches. Ligand-based mapping uses a set of known active ligands to derive a pharmacophore model, while structure-based mapping docks candidate ligands into a protein target. Pharmacophore mapping software like Discovery Studio and Ligand Scout are used to generate pharmacophore models and screen compound libraries to discover new drug candidates in a more efficient manner than traditional drug development methods.

1. PHARMACOPHORE MAPPING AND
PHARMACOPHORE SCREENING
PRESENTED BY
ASHUTOSH B. MAHALE
M .PHARMACY IST
YEAR
( PHARMACOLOGY )
UNIVERSITY DEPARTMENT OF PHARMACEUTICAL
SCIENCES, R.T.M NAGPUR UNIVERSITY , NAGPUR

2.  First introduced in 1990 by “Paul Herilich”.
 Refer as “A molecular framework that is recognized
as a receptor site with essential features responsible for a
drug’s biological activity”.
PHARMACOPHORE
That substructure of a molecule that is responsible for
its pharmacological
activity (c.f. chromophore)
A set of geometrical constraints between specific
functional groups that
enable the molecule to have biological activity

3.  A pharmacophore represents molecules features
including as
 3D (Hydrophobic group, charged/ ionizabel
group ,H donor or acceptor )
 2D
(Substructures)
 1D (Physical or biological
properties

4. Overview of Pharmacophore-based Drug Design
Generate
pharmacophoreActivity data
Test activity
Search compound
library for actives
Buy or synthesise ‘hits’
pharmacophore.org
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5. Method There are two broad categories of screening techniques:
ligand based and structure based
(i)Ligand based - Given a set of structurally diverse ligands that binds to a
receptor These are known as Pharmacophore models.
A candidate ligand can then be compared to the Pharmacophore model to d
d etermine whether it is compatible with it and therefore likely to bind
(ii) Structure based- Structure based virtual screening involves docking of
candidate ligands into a protein target followed by applying a scoring function to
estimate the likelihood that the ligand will bind to the protein with high affinity

6. Pharmacophore Mapping and designing
•Where QSAR focused on a set of descriptors like electrostatic and
thermodynamic properties, Pharmacophore Mapping is a
geometrical approach
• A pharmacophore can be thought of as a 3D model of characteristic
features of the binding site of the investigated protein
• Like QSAR models, pharmacophores can be built without
knowing the structure of the target
• This can be done by extracting features from compounds
which are known to interact with the target then the derived
pharmacophore model can be used to identify compound
databases (libraries) thus screening for potential drug candidates
that may be of interest

7. Pharmacophore Mapping Software
 Discovery Studio
 Ligand Scout

8. Conclusion
• The pharmacophore concept is a successful
and well-known approach for drug design (both
ligand and structure based)
•Pharmacophore mapping is a promising
concept in the development of drug within
shorter time and limited resources when
compared with the conventional drug
development process
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10. THANK YOU
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