1CBS, Department of Systems Biology Exercise : Drug-likeness by ’rule of five’ Log into your databar account, start Firefox and go to the following web-

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1CBS, Department of Systems Biology Exercise : Drug-likeness by ’rule of five’ Log into your databar account, start Firefox and go to the following web- address Draw proguanil, calculate properties and decide if this compound is a drug according to ’rule of five’

2CBS, Department of Systems Biology

3 Proguanil antimalarian tablets

4CBS, Department of Systems Biology Exercise: Searching in PubChem Go to Search PubChem for Does it pass the Lipinski rule of 5? Go to BioActivity Summary How many bioassays has it been tested on? On how many of them has it been found active? Go to Structure-Activity and Add Similar Compounds. How many are similar to it with Tc > 0.93? Are they active in the same bioassays? 4

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17CBS, Department of Systems Biology Tc = 70%

18CBS, Department of Systems Biology Tc = 50%

19CBS, Department of Systems Biology

20CBS, Department of Systems Biology Tc = 50% AND druglike

21CBS, Department of Systems Biology

22CBS, Department of Systems Biology Tc = 50% AND immediate delivery