Quantitative structure activity relationship for drug discovery

Abstract

Quantitative structure-activity relationship (QSAR), gives useful information for drug design and medicinal chemistry. QSAR is a method used to anticipate the organic reaction of a molecule by developing equations which use descriptors calculated from its compounds. The molecular descriptors vary in complexity. A time consuming and expensive process for pharmaceutical industries is drug discovery. An inspiration driving these QSAR models is to help revive the revelation of molecular drug candidates through minimized test work and to bring a drug to market faster. To obtain sorted features principal component analysis is used. The biological activities of the test set are determined by training the neural network using training set. By predicting the activities it can be known whether the drug is close to the target or not.