Minisymposium Presentation

In virtual drug discovery, the reproducibility of results across different practitioners is a frequent concern, and the roles of human intervention, e.g., through visual inspection, are hard to quantify and recapitulate. This is in part a result of the nature of the task, which is to find, rather than explain, promising compounds. Nevertheless, the standardization of workflows is a concern, both in general and especially so when the results of screening molecules have a stochastic component. The abstraction of tasks through sophisticated user interfaces such as Maestro (Schrodinger) is one route toward standardization, which has the additional benefit of flattening the learning curves for beginners. In my talk, I will present a unified, open-source graphical user interface developed in our group, ACGui, which serves as a frontend for different popular docking softwares. I will explain the SQL database we use for compound management, including topics such as parameterization, conformer generation, and visualization of results. ACGui also abstracts an interface to HPC resources through SLURM to tackle large-scale computations as well as the setup of bulk molecular dynamics simulations using GROMACS to study promising hits in more detail. I will briefly present the main workflows of both of these components.