1 CBS, 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

www.molsoft.com/mprop•Draw proguanil, calculate properties and decide if this compound is a drug according to ’rule of five’

N N

N N

N

Cl

2 CBS, Department of Systems Biology

3 CBS, Department of Systems Biology

Proguanil antimalarian tablets

4 CBS, Department of Systems Biology

Exercise: Searching in PubChem

•Go to http://pubchem.ncbi.nlm.nih.gov/search/search.cgi

•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?

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5 CBS, Department of Systems Biology5

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17 CBS, Department of Systems Biology

Tc = 70%

18 CBS, Department of Systems Biology

Tc = 50%

19 CBS, Department of Systems Biology

20 CBS, Department of Systems Biology

Tc = 50% AND druglike

21 CBS, Department of Systems Biology

22 CBS, Department of Systems Biology

Tc = 50% AND immediate delivery