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Cheminformatics Notes

Topics in our Cheminformatics Notes PDF

In these “Cheminformatics Notes PDF”, you will study the computational drug design through structure-activity relationship, QSAR and combinatorial chemistry. The students will learn about the target analysis, virtual screening for lead discovery, structure based and ligand based design method and the use of computational techniques, library preparation and data handling.

The topics we will cover will be taken from the following list:

Introduction to Chemoinformatics: History and evolution of chemoinformatics, Use of chemoinformatics, Prospects of chemoinformatics, Molecular modelling and structure elucidation.

Representation of molecules and chemical reactions: Nomenclature, Different types of notations, SMILES coding, Matrix representations, Structure of Molfiles and Sdfiles, Libraries and toolkits, Different electronic effects, Reaction classification.

Searching chemical structures: Full structure search, sub-structure search, basic ideas, similarity search, three dimensional search methods, basics of computation of physical and chemical data and structure descriptors, data visualization.

Applications: Prediction of Properties of Compounds; Linear Free Energy Relations; Quantitative Structure-Property Relations; Descriptor Analysis; Model Building; Modeling Toxicity.

Structure-Spectra correlations; Prediction of NMR, IR and Mass spectra; Computer Assisted Structure elucidations; Computer Assisted Synthesis Design.

Introduction to drug design; Target Identification and Validation; Lead Finding and Optimization; Analysis of HTS data; Virtual Screening; Design of Combinatorial Libraries; Ligand-Based and Structure Based Drug design; Application of Chemoinformatics in Drug Design.


Download Abc Notes PDF

Abc Notes PDF

Abc Notes PDF
Source: abc

Abc Notes PDF

Abc Notes PDF
Source: abc


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