1.
Chemo-
informatics
scope and
applications
Shyam ingle

2.
Scope of chemo-informatics
 In Drug designing
 In Clinical research
 In Synthetic chemistry
 In Pharma-industries
 In Pharmacogenomics
 In systems biology
 In nanotechnology

3.
Use of chemo-informatics for
Drug designing
 Provide virtual structures libraries
 Provide Graphical interphase for drug
designing
 Docking
 Drug discovery
 Drug development
 QSAR studies

4.
Use of chemo-informatics in
Clinical research
 Interaction studies
 Provide molecular visualization
 Provide predicted score
 Structural analysis

5.
Use of chemo-informatics in
Synthetic chemistry
 chemical synthesis
 designing new molecules
 Similarity searching

6.
Use of chemo-informatics in
Pharma-industries
 Activity prediction
 Geno-toxicity prediction
 Mutagenicity prediction
 Carcinogenicity prediction
 Interaction sutidies

7.
Use of chemo-informatics in
Pharmacogenomics
 Drug genome interaction studies
 Genome level drug developments
 Pharmacophore predictions(also used in
drug designing)

8.
Use of chemo-informatics in
systems biology
 Target designing
 Interaction studies
 Interaction prediction of interaction
values

9.
Use of chemo-informatics in
nanotechnology
 Nanoparticle libraries generation
 Nanoparticle studies
 Designing, prediction, etc.

10.
Applications
 Storage and retrieval
 File formats
 Virtual libraries
 Virtual screening
 Quantitative structure-activity relationship
(QSAR)

11.
Storage and retrieval
 The primary application of chemo-
informatics is in the storage, indexing and
search of information relating to
compounds. include:
 Unstructured data
 Digital libraries
 Information retrieval
 Information extraction

12.
File formats
 The in silico representation of chemical
structures uses specialized formats such as
the:
 SDF:2D & 3D
 Mol:2D
 Mol2:3D
 Xml

13.
Virtual libraries
 Chemical data can pertain to real or
virtual molecules
 Virtual libraries of classes of compounds:
drugs, natural products, diversity-oriented
synthetic products

14.
Virtual screening
 virtual screening involves computationally
screening in silico libraries of compounds
 virtual screening on the basis of:
biological activity against a given target,
Docking, similarity, etc.

15.
Quantitative structure-activity
relationship (QSAR)
 This is the calculation of quantitative
structure-activity relationship and
quantitative structure property
relationship values, used to predict the
activity of compounds from their
structures
 Use descriptors

16.
Thanks!