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The handle http://hdl.handle.net/1887/45874 holds various files of this Leiden University dissertation

Author: Paricharak, S.A.

Title: Transforming data into knowledge for intelligent decision-making in early drug discovery

Issue Date: 2017-02-09

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0.00 20.00 40.00 60.00 80.00 100.00

n = 1 n = 2 n = 3 n = 4 n = 5 n = 6 n = 7 n = 12 2-fold CV

Performance (%)

Recall Precision

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N N NH2 N NH2

H2N

O

137641↑

N N NH2

N NH2

N+

-O

O

137636↑

N N

NH2 N H2N HO

137637↑

O

H2N N

N N NH2 H2N

138061↑

N N

NH2 N H2N Cl

137659↑

N N

NH2 N H2N

137670↑

O

N N

NH2 N H2N

137704↑

N N

NH2 N H2N S

137642↑

O

HO N

N NH2 N H2N

137998↑

O

N N

NH2 N H2N

Br O

O

137644↑

N N NH2

N Cl NH2

Cl

137638↑

O

N N

NH2 H2N N

137660↑

N N N NH2 H2N

138045↑

N N

NH2 N H2N

F F

F

137658↑

N N N NH2 H2N

F F

F

137656↑

N N N NH2 H2N

138044↑

H2N N

NH2 N

N

137850↑

O

N N

NH2 H2N N O O

138058↑

O

N N

NH2 N H2N

138060↑

O

O N

N NH2 N H2N

137235↑

O

N N

NH2 H2N N

137655↑

N N

NH2 N H2N

137686↑

O

N N

NH2 N H2N

137650↑

F F

F O

NH

123550↓

NH

O N

N

S Cl

125380↓

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