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Planning for the vinardo and ad4 scoring functions in vina GPU #50

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xavgit opened this issue Nov 1, 2024 · 0 comments
Open

Planning for the vinardo and ad4 scoring functions in vina GPU #50

xavgit opened this issue Nov 1, 2024 · 0 comments

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@xavgit
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xavgit commented Nov 1, 2024

Hi,
there is a plan to add the support for the Vinardo and AD4 scoring funtions?

Thanks.

Saverio

PS: Vina GPU is very fast.
For about 10000 molecules the cpu version of Vina 1.2.5 needs about 26 hours
with a Ryzen 9 16C/32T ( exhaustiveness 32 ) whereas for the same drugs with an
old RTX 2080 Ti , used for the monitor therefore not completely dedicated to the
docking , it completes the run in 6 hours.

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