CHEMINFORMATICS AND DRUG DESIGNING Cheminformatics is an emerging field of Information Technology that applies computational skills to collect, store, analyze and manipulate chemical data. It holds a wide range of applications in Drug Discovery and Development process. Thus numerous Pharmaceutical companies rely on this to assist their Chemists with sophisticated molecular processing tools in the process of designing and developing new drugs. Developments in Drug Designing are the crucial need of the hour to face the diseases that are the greatest threats to the survival. The intent of this course is to provide avenues for the aspirants to equip them with hands on training and adequate knowledge in the significant areas of Cheminformatics with particular emphasis on its scope in modern Drug Discovery. SYLLABUS Duration: 45 hours Unit I: 10 hours Databases: Chemical Structure Databases (PubChem, Binding database,Drugbank,). Drawing the Chemical Structure: 2D & 3D drawing tools (ACD Chemsketch) Structure optimization. Unit II: 5 hours Representation of Molecules and Chemical Reactions: Different types of Notations, SMILES Coding, Structure of Mol files and Sd files,( Molecular converter, SMILES Translator). Similarity search of the molecule (Zinc Database). Unit III: 10 hours Drug Designing: Prediction of Properties of Compounds, QSAR- Data Analysis, Structure-Activity Relationships, Electronic properties, Lead Identification, Molecular Descriptor Analysis. Unit IV: 10 hours Target Identification: Molecular Modeling and Structure Elucidation: Homology Modelling (Modeller 9v7, PROCHECK), Visualization and validation of the Molecule (Rasmol, Pymol Discovery studio), Applications of Cheminformatics in Drug Research- Chemical Libraries, Virtual Screening, Prediction of Pharmacological Properties. Unit V: 10 hours Drug Discovery: Structure based drug designing (AUTODOCK, ARGUS Lab), Pharmacophore-Based Drug Design. Toxicity Analysis-Pharmacological Properties (Absorption, Distribution and Toxicity), Global Properties (Oral Bioavailability and Drug-Likeness) (ADME, OSIRIS, and MOLINSPIRATION).
Pages to are hidden for
"Cheminformatics Skills"Please download to view full document