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DTSTAMP:20260707T123145Z
UID:90ea647c-247c-4b3b-afd2-e75e834562e9
DTSTART:20230905T150000Z
DTEND:20230905T160000Z
DESCRIPTION:BioExcel\, the leading European Centre of Excellence for comput
 ational biomolecular research\, aims to support Life Science academic and 
 industrial researchers in the effective use of HPC biomolecular software a
 nd continues BioExcel’s webinar series with its top experts in biomolecu
 lar modelling and simulations tools. Welcome! Webinar: Maize - Computatio
 nal chemistry workflows with cycles and conditions Date: September 5\, 2
 023Time: 15:00 CEST (Central European Summer Time) UTC/GMT + 2h  16:00 
 EEST (Eastern European Summer Time) UTC/GMT + 3 h  Please do not forget 
 to take into consideration the different time zones of joining the webinar
 !Duration: 1 hourTool: ZOOM (install the latest Zoom application before 
 the webinar via https://zoom.us/download) AbstractMany computational sci
 entific workflows can be expressed as graphs. This abstraction is useful t
 o modularize and reuse existing components\, as well as provide paralleliz
 ation and ease reproducibility. Existing tools represent the computation a
 s a directed acyclic graph (DAG)\, thus allowing efficient execution by pa
 rallelization of concurrent branches. These systems can however generally 
 not express cyclic and conditional workflows\, i.e.\, control flow. We the
 refore developed Maize\, a workflow manager for cyclic and conditional gra
 phs based on the principles of flow-based programming. By running each nod
 e of the graph concurrently in separate processes and allowing communicati
 on at any time through dedicated inter-node channels\, arbitrary graph str
 uctures can be executed. In this webinar\, I will give an introduction to 
 Maize and demonstrate solutions to common problems in computational chemis
 try and early-stage drug discovery projects\, such as de-novo small molecu
 le generation\, docking\, and their combination in an active learning pipe
 line.PresentersThomas Löhr (AstraZeneca)More information on the presenter
  in the presenters tab!RegistrationPlease register below! You will then re
 ceive a confirmation email. 
LOCATION:Online
SUMMARY:BioExcel Webinar: Maize - Computational chemistry workflows with cy
 cles and conditions
URL;VALUE=URI:https://ssl.eventilla.com/bioexcelmaize
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