1
vote
1answer
30 views
Molecule modifications in Drug Design, why?
Hi,
in drug design, given an interesting compound which comes from the screening, we want to get more potency, or activity, etc. Sometimes this is just modifications of a CH3 grou …
1
vote
2answers
102 views
Split a database of molecules into N smaller sets
Hi,
I got a big set of molecules from the zinc database, in mol2 format. I would like to be able to split this database into an arbitrary set of N smaller databases. What is the b …
1
vote
0answers
12 views
Hydrodynamic properties from PDB files
Hi,
which open source tools can be used for the calculation of hydrodynamic properties from protein PDB files? I know hydropro but have no access to the code.
Thanks
