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DTSTART;TZID=Europe/Stockholm:20240603T160000
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UID:submissions.pasc-conference.org_PASC24_sess165_msa216@linklings.com
SUMMARY:An Integrated, HPC-Ready, Graphical Platform to Discover, Test, an
 d Refine Small Molecule Binders
DESCRIPTION:Minisymposium\n\nYang Zhang (University of Zurich)\n\nIn virtu
 al drug discovery, the reproducibility of results across different practit
 ioners is a frequent concern, and the roles of human intervention, e.g., t
 hrough visual inspection, are hard to quantify and recapitulate. This is i
 n part a result of the nature of the task, which is to find, rather than e
 xplain, promising compounds. Nevertheless, the standardization of workflow
 s is a concern, both in general and especially so when the results of scre
 ening molecules have a stochastic component. The abstraction of tasks thro
 ugh sophisticated user interfaces such as Maestro (Schrodinger) is one rou
 te toward standardization, which has the additional benefit of flattening 
 the learning curves for beginners. In my talk, I will present a unified, o
 pen-source graphical user interface developed in our group, ACGui, which s
 erves as a frontend for different popular docking softwares. I will explai
 n the SQL database we use for compound management, including topics such a
 s parameterization, conformer generation, and visualization of results. AC
 Gui also abstracts an interface to HPC resources through SLURM to tackle l
 arge-scale computations as well as the setup of bulk molecular dynamics si
 mulations using GROMACS to study promising hits in more detail. I will bri
 efly present the main workflows of both of these components.\n\nDomain: Ch
 emistry and Materials, Life Sciences\n\nSession Chair: Andreas Vitalis (Un
 iversity of Zurich)
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