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try reparametrisation to optomize scaffold diversity #4

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UnixJunkie opened this issue Oct 19, 2015 · 4 comments
Open

try reparametrisation to optomize scaffold diversity #4

UnixJunkie opened this issue Oct 19, 2015 · 4 comments
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enhancement experiment needed research

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@UnixJunkie
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use Paretto ranking, BM clustering and play with a.
A change of the kernel function might also bee needed but this would have a huge impact
on performance.
@UnixJunkie
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related to #6

@UnixJunkie
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We should play with a (the dx parameter in fact), weights of each space (steric, hydrophobic and
electrostatic). Let's not change the kernel function or it will become too slow.
Issue #6 is more important since it can
improve perfs in several chemical spaces.

@UnixJunkie
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the effect of the cut rot. bounds option should be studied too

@UnixJunkie
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go in the p4 space for this. Also, go out of the molecule like one H2O shell away.

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