CHEMINFORMATICS

Brief outline

Cheminformatics involves an integrative and multidisciplinary approach that includes computational, mathematical and statistical methods to design, create, organize, retrieve, analyze, disseminate, visualize, and interpret chemical information. It has become important to exploit the concepts of information science, computer science, databases and management in the context of humongous chemical information. With the availability of genomic information, scope of cheminformatics has indeed widely expanded as it is possible now to explore systematically all possible targets and hope to identify all possible ligands for target families. Obviously, these understandings lie at the interface of chemistry and biology and computational approaches that would integrate chemical and biological spaces for systematic knowledge-based design and screening of chemical libraries have become mandatory as they significantly hasten the screening process. This kind of learning has opened up a new paradigm in drug discovery and development. Needless to say that there is huge requirement for such professionals especially in the pharma industry and in general chemical industry. Keeping these in mind, IBAB has developed a course curriculum to cater to industry.

Duration

18 months (3 semesters).

(A) 1st Semester	: Sep-Feb (six months)
(B) 2nd Semester	: Mar-Aug (six months)
(C) Internships	: Sep-Feb (six months)

There is a 15-day break between each semester.

Subjects

I Semester

Introduction to computers and operating systems
Introduction to C
Internet/www in bio/chem informatics
Understanding Databases and Data structures
Bio/Chem databases and tools
Bioinformatics software/tools
Mathematics and statistics for biologists/bioinformatics
Foundation course in molecular/cell biology
Foundation course in chemistry
Basic biochemistry and biomolecular structures
Computational structural biology
Algorithms in bio/chem informatics
Methods for data analysis (Neural trees, Decision trees)

II Semester

Introduction to Cheminformatics
Chemical information systems and data resources (CSD, Wombat)
Representation of chemical structures/molecules
Representation of reactions and virtual synthesis
Substructure searching with indexes
3D Structures - Experimental and Modelling (spectroscopy analysis)
Molecular descriptors, similarity and compound classification
Computing physical-chemical data
Chemical registration systems
Cheminformatics for drug discovery

Pharmacophore concept
Lead Id using QSAR, QSPR
Lead optimisation
Docking
Virtual screening
Library design
Diversity analysis
ADMET

Scientific visualisation
Molecular modeling, Structure-Based Design
Cheminformatics software
Library design
Drug likeness

III Semester

Internships