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Cheminformatics Virtual Internship
Cheminformatics Virtual Internship
Introduction to Cheminformatics
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Unit 1: Introduction
Day 1: History, Scope, Definition of Cheminformatics. Application of informatics in Chemistry. Limitations in Cheminformatics. (70:11)
Day 2: Opportunities for Cheminformatian in India and abroad. (64:51)
Unit 2: Chemical Hypothesis and Representations of Chemical ligands
Day 3: Introduction to chemical hypothesis aiding for research and fellowships. Types of chemical moiety and prediction of their corresponding bioactivity. (61:42)
Day 4: Computer representations of Chemical Structures: Concepts of SMILES and their application. Canonical Representations of Molecular Structures. 2D structure databases, Representation of 3D molecular structures. (61:07)
Unit 3: Molecular Descriptors
Day 5: Introduction, Descriptors calculated from the 2D Structure: Simple Counts, Physicochemical Properties, Molar Refractivity. (68:23)
Day 6: Structure Search: Substructure Search, Screening Methods, Similarity Search. Molecular weight determination and its importance. (80:53)
Unit 4: Drug and Drug-Targets
Day 7: Drug: definition, Drug-Likeness and Compound Filters, Rule of Five. Lead Compound: definition, natural and synthetic resources of lead compounds. Prediction of ADMET Properties, Toxicity Prediction. (58:16)
Day 8: Drug targets: Enzymes, Receptors, Carrier proteins, Structural proteins, Nucleic acids, Hormones, and similar biotargets (67:01)
Day 7: Drug: definition, Drug-Likeness and Compound Filters, Rule of Five. Lead Compound: definition, natural and synthetic resources of lead compounds. Prediction of ADMET Properties, Toxicity Prediction.
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