Abstract
In this article, we introduce two elementary techniques in drug design; structure generator and chemical space visualization. Structure generator is used in lead generation and it might be helpful for structure hopping. We focus one type of structure generators based on QSAR (quantitative structure-activity relationship), so-called inverse QSAR approach. The objective of inverse QSAR approach is to propose chemical structures whose biological activities are predicted to be high from a QSAR model. Chemical space visualization is another important technique in lead optimization. It might be a good compass to lead us to where synthetic compounds are in chemical space or show the extent of chemical efforts necessary to achieve lead optimization. Visualization is also useful for understanding molecular selectivity against multi-target proteins. Because molecules having biological activities against multi-target proteins may cause many unfavorable side effects and toxicities, chemical space visualization is of great value from the perspective of safety. Two elementary techniques, structure generator and chemical space visualization, are briefly reviewed including our studies.
