Cheminformatics Skills by vqk15303


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              Cheminformatics is an emerging field of Information Technology that
applies computational skills to collect, store, analyze and manipulate chemical data. It
holds a wide range of applications in Drug Discovery and Development process. Thus
numerous Pharmaceutical companies rely on this to assist their Chemists with
sophisticated molecular processing tools in the process of designing and developing new
drugs. Developments in Drug Designing are the crucial need of the hour to face the
diseases that are the greatest threats to the survival. The intent of this course is to provide
avenues for the aspirants to equip them with hands on training and adequate knowledge
in the significant areas of Cheminformatics with particular emphasis on its scope in
modern Drug Discovery.


                                                                     Duration: 45 hours

       Unit I: 10 hours

               Databases:     Chemical       Structure   Databases     (PubChem,       Binding
       database,Drugbank,). Drawing the Chemical Structure: 2D & 3D drawing tools (ACD
       Chemsketch) Structure optimization.

       Unit II: 5 hours

              Representation of Molecules and Chemical Reactions: Different types of
       Notations, SMILES Coding, Structure of Mol files and Sd files,( Molecular converter,
       SMILES Translator). Similarity search of the molecule (Zinc Database).

       Unit III: 10 hours

              Drug Designing: Prediction of Properties of Compounds, QSAR- Data Analysis,
       Structure-Activity Relationships, Electronic properties, Lead Identification, Molecular
       Descriptor Analysis.
Unit IV: 10 hours

       Target Identification: Molecular Modeling and Structure Elucidation: Homology
Modelling (Modeller 9v7, PROCHECK), Visualization and validation of the Molecule
(Rasmol, Pymol Discovery studio), Applications of Cheminformatics in Drug Research-
Chemical Libraries, Virtual Screening, Prediction of Pharmacological Properties.

Unit V: 10 hours

       Drug Discovery: Structure based drug designing (AUTODOCK, ARGUS Lab),
Pharmacophore-Based Drug Design. Toxicity Analysis-Pharmacological Properties
(Absorption, Distribution and Toxicity), Global Properties (Oral Bioavailability and

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