Analyzing structure-activity relationships (SAR) is a fundamental concept in medicinal chemistry and a key activity in drug discovery and development . SAR information of compound data sets is crucial to extract information about chemical modifications and their impact on physicochemical properties or activity. This information provides a practical way to make optimizations that it is used for compound design, providing a better approach to drug discovery. Likewise, exploring structure-multiple activity relationships (SMARts) is becoming a standard practice in drug discovery due to the increased awareness of polypharmacology and the well-known fact that active bioactive compounds interact not only with desired molecular targets but also with off-targets, leading to undesirable side effects .