September 15, 2018 (Vol. 38, No. 16)
The StarDrop™ 6.5 software provides a complete platform for small molecule design, optimization, and data analysis. The latest release introduces WhichP450, a new feature in StarDrop’s P450 metabolism module that predicts which human cytochrome P450 enzymes are the major metabolizing isoforms for a novel compound. The software also includes novel R-group clipping functionality that quickly transforms chemical building blocks into their corresponding substituents for enumeration of virtual libraries and the exploration of new compound ideas. Associated data, such as inventory and cost for each building block, are linked with the enumerated compounds to facilitate ordering for the synthesis of the best compounds. This is teamed with a new “dashboard” capability, combining multiple interactive plots in a configurable project view, enabling scientists, team leaders, and managers to track the progress of a project at a glance.