The Basic Journey of A Molecule From Pharmacophore To Successful Drug Candidate By Computer Aided Drug Design – A Detailed Review

Computer Aided Drug Design aims at developing in – silico or computer software-based techniques and methods to design and develop a drug molecule which have Pharmacological activity when binds to the desired target and have minimum side effect. For a drug to show desired biological effect, the drug target should be chosen with special emphasis such that normal body functioning does not get hampered. The bioactive conformer of the ligand molecule is chosen which have highest docking score and shows three point attachment to the receptor’s active site. Drug designing can be broadly classified as Structure based and Ligand Based process. The Structure based process is more systematic based on drug – receptor binding. This involves docking of the different ligand poses to the receptor’s active site. Higher the docking score, or lesser the free energy, more stable is the drug-receptor binding complex. The Ligand Based process is less systematic process which depends Pharmacophore generation from known ligands followed by screening in Chemical Library. The Pharmacophore modelling and QSAR process is common to both types of drug discovery. The QSAR modification of the ligand followed by docking is done to obtain the ligand possibly to be a drug. This follows the ADMET testing of the ligand. If the ligand passes the ADMET testing with less toxicity and desirable ADME property, it can be called a drug. This review encompass all the processes a molecule undergo to be a drug.