The explosion of large databases of synthesizable molecules, searching technology, machine learning/AI capability, and high level scientific calculations such as free energy calculations is magnifying the challenge of organizing, analyzing, and presenting results in a unified fashion to inform drug design.  Increases in compute power mean robust results can be delivered in near real time in many cases.  Vendors are now stepping up to the plate to offer integrated data display solutions, but gaps remain.  If desktop tools placed in the hands of medicinal chemists are to be routinely used, they must offer an intuitive interface that facilitates data exploration with minimal software fatigue.  We have adopted a strategy of placing larger scale calculations behind the scenes, callable from a single front end, then delivering results via 1D or 2D displays that are ‘hot wired’ directly to a 3D desktop modeling tool.  Examples will be presented of the significant impact on therapeutic project progression the use of tools ranging from pKa calculations, 3D shape searching, docking, and QM-based torsion scans has had.<br/>

Coupling the 1D, 2D, and 3D data worlds to facilitate drug discovery

2019 Fall National Meeting

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