14 Days: Cheminformatics Hands-on Internship By Biotecnika & Rasayanika

Curriculum For

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14 Days: Cheminformatics Hands-on Internship Session No.

Unit and Topics

Unit 1:

Introduction to Cheminformatics

DAY-1

History, Scope, Introduction, Definition of Cheminformatics.

DAY-2

Terminology and Application of informatics in Chemistry.

Limitations in Cheminformatics.

DAY-3

Opportunities for Cheminformatian in India and abroad.

Unit 2:

Chemical Hypothesis and Representations

DAY-4

Introduction to chemical hypothesis aiding for research and fellowships.

DAY-5

Types of chemical moiety and prediction of their corresponding bioactivity.

DAY-6

Computer representations of Chemical Structures: Concepts of SMILES and their application.

DAY-7

Canonical Representations of Molecular Structures. 2D structure databases, Representation of 3D molecular structures.

Unit 3:

Molecular Descriptors DAY-8

Introduction, Descriptors calculated from the 2D Structure: Simple Counts, Physicochemical Properties, Molar Refractivity.

DAY-9

Structure Search: Substructure Search, Screening Methods, Similarity Search. Molecular weight determination and its importance.

Unit 4:

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Drug and Drug-Targets

DAY-10

Drug: definition, Drug-Likeness and Compound Filters, Rule of Five. Lead Compound: definition, natural & synthetic database resources.

DAY-11

Prediction of ADMET Properties, Toxicity Prediction.

DAY-12

Drug targets: Enzymes, Receptors, Carrier proteins, Structural proteins, Nucleic acids, Hormones, and similar biotargets.

Unit 5:

Cheminformatics Tools for Drug Discovery

DAY-13

Combinatorial

Synthesis

and

Library,

Structure-activity

relationship (SAR) studies. High-throughput screening (HTS).

DAY-14

Virtual

Screening:

Protein-Ligand

Docking.

Molecular Simulation and Dynamics (MSD).

Basics

of

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