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Question regarding cnn_scoring and scoring #268

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NikiKou opened this issue Jun 26, 2024 · 3 comments
Open

Question regarding cnn_scoring and scoring #268

NikiKou opened this issue Jun 26, 2024 · 3 comments

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@NikiKou
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NikiKou commented Jun 26, 2024

Issue summary

I wanted to ask whats the difference between cnn_scoring and scoring. In scoring what is the default option that is provided (ad4_scoring default dkoes_fast dkoes_scoring dkoes_scoring_old vina vinardo)?

If we select vina for scoring function, it does the rescoring?

Thank you

@RMeli
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RMeli commented Jun 26, 2024

--cnn_scoring determines where in the docking pipeline the CNN scoring function is applied. By default, it is used for re-scoring. The Figure 1 in the GNINA 1.0 paper for more details.

--scoring allows you to select which (classical) scoring function to use, for the steps of the docking pipeline where the CNN scoring function is not used.

@NikiKou
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NikiKou commented Jun 27, 2024

Thank you for your answer. In scoring flag, there is the option "default" (ad4_scoring default dkoes_fast dkoes_scoring dkoes_scoring_old vina vinardo). Which scoring function is this?

@RMeli
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RMeli commented Jun 27, 2024

Vina is the default scoring function, as described in the same paper mentioned above:

[...] the non-CNN scoring function, defaulting to the Vina scoring function.

functions["default"] = functions["vina"];

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