Concepts and Experimental Protocols of Modelling and Informatics in Drug Design 1st Edition by Om Silakari

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design – Ebook Instant Download/Delivery ISBN(s): 9780128205464,0128205466

Product details:

• ISBN-10 ‏ : ‎ 0128205466
• ISBN-13 ‏ : ‎ 9780128205464
• Author(s) : Om Silakari, Pankaj Kumar Singh PhD.

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers.

The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling.

Presents exercises with solutions to aid readers in validating their own protocol
Brings a thorough interpretation of results of each exercise to help readers compare them to their own study
Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Table contents:

1 Fundamentals of molecular modeling
2 QSAR: Descriptor calculations, model generation, validation and their application
3 Small molecule databases: A collection of promising bioactive molecules
4 Database exploration: Selection and analysis of target protein structures
5 Homology modeling: Developing 3D structures of target proteins missing in databases
6 Molecular docking analysis: Basic technique to predict drug-receptor interactions
7 Molecular dynamic simulations: Technique to analyze real-time interactions of drug-receptor comple
8 Water mapping: Analysis of binding site spaces to enhance binding
9 Ligand-based pharmacophore modeling: A technique utilized for virtual screening of commercial data
10 Fragment based drug design: Connecting small substructures for a bioactive lead
11 Scaffold hopping: An approach to improve the existing pharmacological profile of NCEs
12 Hotspot and binding site prediction: Strategy to target protein–protein interactions
13 In-silico SNP analysis: An aid to identify novel potential deleterious SNPs in drug targets
14 ADMET tools: Prediction and assessment of chemical ADMET properties of NCEs
15 Cheminformatic tools: Identify suitable synthesis procedures to realize designed molecules
16 Statistical methods and parameters: Tools to generate

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