References

Hello:

I am trying to find the references that you used for the descriptors, but I cannot find a place where you have those. Is there a page where you have all of these? So far, I've only been able to find references for logp in a response in the forums. 

• Molecular polarizability


• Refractivity


• vdW Volume


• Water Accesible area calculation (ASA, ASA+, ASA-, ASA_H, ASA_P)


• Electrophilic localization energy


• Partial charge calculation


• Electron density


• Steric hindrance


• Orbital electronegativity


• logP (found this one)

Thanks for the help!

Dear Rob,

you can find here the list of references collected on a single page: http://www.chemaxon.com/marvin/help/calculations/references.html

Regards,

Annamaria

Ajakov:

Thanks for your reply. It was very helpful. However, I'm still confused about the Acessible surface area (ASA) term. 

One page states it is taken from Ferrara's paper (Ferrara, P,. Apostolakis J., Caflisch A., Proteins 2002, 46, 24-33; doi), while another page shows it is taken from a 2000 J. Med. Chem. publication. 

Once again, thank you for your help.

Rob 

Hi,

 

Thank you for your notes.

Yes ,you are right , the "Reference" list is not complete on the MSAPlugin site. Only one reference  of the "2D  TPSA" calculation J.Med.Chem. 2000, 43, 3714-3717 is proposed. We are going to  add at least one more  Ferrara's reference, about the "3D ASA" calculation.

 

Jozsi

Jozsi:

Thank you for clarifying the issue. 

Roberto