Info on how 3D clean works

Hi,





Could you tell me if your 3D clean function is based upon a published method for conformer generation and energy calculation or if it is an internally developed method ?





We are trying to get some of our scientists here to use Marvin instead of other tools and their first question is what does this function do and how does it compare to other methods.





Many thanks


Alistair

Hi Alistair,





Our 3D clean is partially published and the methods used in the latest version (available from Marvin 4.1 - currently in alpha stage) are going to be published soon. This and also the previous version uses the DREIDING forcefield. The method otherwise is a kind of systematic conformer search on fragments and fuses fragments together. You can find some more details on Chemaxon's web site (my talk on the UGM):


http://www.chemaxon.com/forum/viewpost6490.html#6490





Best wishes,





Ödön

asedwell wrote:

Hi, Could you tell me if your 3D clean function is based upon a published method for conformer generation and energy calculation or if it is an internally developed method ? We are trying to get some of our scientists here to use Marvin instead of other tools and their first question is what does this function do and how does it compare to other methods. Many thanks Alistair