1cbs, department of systems biology exercise : drug-likeness by ’rule of five’ log into your...
Post on 20-Dec-2015
216 views
TRANSCRIPT
![Page 1: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/1.jpg)
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
![Page 2: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/2.jpg)
2 CBS, Department of Systems Biology
![Page 3: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/3.jpg)
3 CBS, Department of Systems Biology
Proguanil antimalarian tablets
![Page 4: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/4.jpg)
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?
4
![Page 5: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/5.jpg)
5 CBS, Department of Systems Biology5
![Page 6: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/6.jpg)
6 CBS, Department of Systems Biology
![Page 7: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/7.jpg)
7 CBS, Department of Systems Biology
![Page 8: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/8.jpg)
8 CBS, Department of Systems Biology
![Page 9: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/9.jpg)
9 CBS, Department of Systems Biology
![Page 10: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/10.jpg)
10 CBS, Department of Systems Biology
![Page 11: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/11.jpg)
11 CBS, Department of Systems Biology
![Page 12: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/12.jpg)
12 CBS, Department of Systems Biology
![Page 13: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/13.jpg)
13 CBS, Department of Systems Biology
![Page 14: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/14.jpg)
14 CBS, Department of Systems Biology14
![Page 15: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/15.jpg)
15 CBS, Department of Systems Biology15
![Page 16: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/16.jpg)
16 CBS, Department of Systems Biology
![Page 17: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/17.jpg)
17 CBS, Department of Systems Biology
Tc = 70%
![Page 18: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/18.jpg)
18 CBS, Department of Systems Biology
Tc = 50%
![Page 19: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/19.jpg)
19 CBS, Department of Systems Biology
![Page 20: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/20.jpg)
20 CBS, Department of Systems Biology
Tc = 50% AND druglike
![Page 21: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/21.jpg)
21 CBS, Department of Systems Biology
![Page 22: 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-](https://reader036.vdocuments.us/reader036/viewer/2022081516/56649d415503460f94a1b4e4/html5/thumbnails/22.jpg)
22 CBS, Department of Systems Biology
Tc = 50% AND immediate delivery