The Predictive Learning Role in Drug Design

QSAR (quantitative structure-activity relationship) modeling is one of the well developed areas in drug development through computational chemistry. Similar molecules with just a slight variation in their structure can have quit different biological activity. This kind of relationship between molecular structure and change in biological activity is center of focus for QSAR Modeling. Predictions of property and/or activity of interest have the potential to save time, money and minimize the use of expensive experimental designs, such as, for example, animal testing. This paper, presents a survey of the machine learning algorithms’ roles in the field of QSAR modeling and their impact on modern drug design processes.