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TPSA [message #1025]

Mon, 03 August 2020 13:13

sansun
Messages: 49
Registered: April 2019

Member

I found disagreement between TPSA values calculated from DW and RDKit although both seem to follow same methodology by Peter Ertl et al. in J. Med. Chem. 43, 3714-3717 (2000).

In some case the difference is quite large e.g. 87 vs 252

However, Spearman correlation is > 0.9 for my data set (N > 20000).

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[Message index]

		TPSA By: sansun on Mon, 03 August 2020 13:13
		Re: TPSA By: thomas on Tue, 04 August 2020 11:24
		Re: TPSA By: sansun on Tue, 04 August 2020 12:20
		Re: TPSA By: thomas on Mon, 17 August 2020 14:01

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