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Description: Computer-Aided drug design accelerates and economizes drug discovery and drug manufacturing processes; it is considered an effective strategy. With the significant rise in the availability of information on small molecule and biological macromolecule, the efficiency of computer-aided drug discovery has been enhanced and is being extensively applied to almost every phase in drug discovery and manufacturing activities such as detecting targets, validation, lead discovery, and optimization & preclinical tests. Since the last few years, substantial developments have been observed in computer-aided drug discovery techniques including molecular similarity calculation, de novo design, pharmacophore modeling and mapping, molecular docking, and sequence-based virtual screening, etc. Industries and also Government laboratories and Research centers are utilizing ampoule funding after computer-aided drug discovery.
Eligibility: Minimum Qualification required to get into this program is Bachelor of Medicine, Bachelor of Pharmacy or Bachelor of Science or equivalent program in the Life Science or Healthcare sector.
Prerequisite: Before joining the program a student must have adequate knowledge of the organic and bio-molecules and a thorough understanding of biological pathways and life processes in the living organisms. A brief knowledge about the pathophysiology of diseases and drug therapy for various diseases are advantageous
Duration of the course: One-month training and 15 days' practice.
Key highlights: After getting the certification a student will get more preference to various job roles at the Pharma and Biotech industries, Research and Development Organization, etc.
Module 1: Ligand Structure Handling in Discovery Studio
Introduction to Drug Discovery Processes. Introduction to Biovia Discovery Studio. Ligand sketching using Biovia Discovery Studio. Ligand importing and Handling with Biovia Discovery Studio. Study of Various Chemical and Ligand databases and structure search in the databases. Structure importing from chemical databases and Handling of Large chemical databases.
Practice 1: Create your own Ligand Database using at least 10 natural product molecules and 10 synthetic compounds from published literature with appropriate references enlisted in a word document file.
Module 2: Protein Structure Handling in Discovery Studio
Study of various components of a receptor protein. Protein analysis and identification of active site cavities by using Discovery Studio. Diseases target search at various biological pathways. Study of Various protein databases and identification of desired protein for study. Ligand preparation steps and algorithms. Automated Ligand preparation using Discovery Studio. Theory of Ligand Filtration and screening. Ligand Filtration of Large chemical database. Protein preparation steps and algorithms. Protein preparation using Discovery Studio.
Practice 2: Identify a disease protein from plant or animal origin and prepare the suitable protein using Biovia.
Module 3: Drug Receptor Interaction study in Discovery Studio
Theory of Receptor - Ligand Interaction and Molecular Docking. Molecular Docking using Discovery Studio. Lead Identification through Virtual screening. Structure-based virtual screening using Discovery Studio.
Practice 3: Perform the Molecular docking of ligands prepared in Practice 1 with Protein prepared in Practice 2.
Module 4: Prediction of Ligand properties and Pharmacophore in Discovery Studio
ADMET Descriptors and their theories. Prediction of ADMET properties of Ligands using Discovery Studio. Introduction to pharmacophore model and their use in drug discovery. Pharmacophore modeling using Discovery Studio (Auto Pharmacophore Generation). Pharmacophore modeling using Discovery Studio (Common Feature Pharmacophore Generation). Pharmacophore modeling using Discovery Studio (3D QSAR Pharmacophore Generation). Virtual screening using Pharmacophore model using Discovery Studio.
Practice 4: Perform the preparation of the Pharmacophore model of the ligands prepared in Practice 1.
Module 5: In silico data interpretation and publication
Data Analysis of Molecular Docking Score and study of various docking interactions. Interpretation of ADMET Prediction Score. Summarization of Docking Score and Molecular properties for Publication.
Practice 5: Prepared a docking report for the molecular docking study performed in Module 3.
Introduction to Biovia Discovery Studio.
Text Note: Introduction to Biovia Discovery Studio.
Ligand sketching and ligand importing to Biovia Discovery Studio.
Ligand importing and Handling with Biovia Discovery Studio.
Video Tutorial: Ligand Importing and Handling Large Library
Study of Various Chemical and Ligand databases and structure search in the databases.
Video Tutorial: Study of various chemical and Ligand databases
Introduction to pharmacophore model and their use in drug discovery.