Producing drawings by inputting multiple R groups?

Is there and way to draw a basic structure's backbone with multiple R group positions and then give a bank of R groups to the program thus producing a library of all the combinations of these R groups substituted onto the molecule? I am trying to create many molecules (over 10,000) with different substituents but drawing out each one is repetitive, time consuming, and error-prone.

Any ideas or suggestions other than the basic copy/paste and manually add the R groups would be greatly appreciated.

Thanks

Hi Graham,

 

Yes, our Markush enumerator is exactly for this.

See: http://www.chemaxon.com/products/calculator-plugins/markush-enumeration/

http://www.chemaxon.com/marvin/help/calculations/markush.html

 

Best regards,

Szabolcs

Thank you, that was very helpful.

My next goal is to take this Markush Enumerated library and conver the molecules to 3D in order to eventually run docking simulations on them. Is there any way to do a mass conversion to 3D? (I need these to be in .sdf or .mol for the docking program.)

Thanks

Molconvert can do that:

 

molconvert sdf -3 input.sdf

 

See: http://www.chemaxon.com/marvin/help/applications/molconvert.html

 

Best regards,

Szabolcs