Design and Screening of Drugs by Computational Techniques

The goal of the manual is about to provide practical knowledge about ligand based in silico drug design and toxicity screening of target known drug molecule. It explains the pharmacophore library preparation of drug molecules, virtual screening and docking (protein-protein interactions and Protein-Lead molecules interaction). All soft ware’s used related to this are available at public Web servers or can be freely downloaded for academic use. The manual follow a logical path from the basic notions used in description of lead molecule selection based on its therapeutic property and structural similarity identification for the chemical modification at specific groups. Here we explained usage of the databases of NCBI and PUBCHEM for ligand selection and its physic-chemical properties. Preparation of a library of thousands of compounds based on its functional groups and screened for their druggability using various bioinformatics tools. The manual is based in part on the “library preparation, virtual screening, active molecule selection and docking with target protein”.