Hi,
I just read the article from Ecker et al., Ensemble Rule-Based Classification of Substrates of the Human ABC-Transporter ABCB1 Using Simple Physicochemical Descriptors, Molecular Informatics, Published Online: 9 Mar 2010 (doi link).
They try to find property for the ABCB1 binding (p-gp). And they found that the vsa_acc is the most important parameter. The vsa_acc is "Approximation to the sum of VDW surface areas of pure hydrogen bond acceptors (not counting acidic atoms and atoms that are both hydrogen bond donors and acceptors such as -OH). It is from the MOE package, which I don't have.
Is there someone who is using this parameter (or similar one), and found a correlation with something that can be calculated in Pipeline Pilot. Or is there way to calculate it not using MOE?
Also does PP calculate VDW surfaces? It may then be possible to convert atoms to try to have this vsa_acc value.
Thank you very much,
Jérémy
I just read the article from Ecker et al., Ensemble Rule-Based Classification of Substrates of the Human ABC-Transporter ABCB1 Using Simple Physicochemical Descriptors, Molecular Informatics, Published Online: 9 Mar 2010 (doi link).
They try to find property for the ABCB1 binding (p-gp). And they found that the vsa_acc is the most important parameter. The vsa_acc is "Approximation to the sum of VDW surface areas of pure hydrogen bond acceptors (not counting acidic atoms and atoms that are both hydrogen bond donors and acceptors such as -OH). It is from the MOE package, which I don't have.
Is there someone who is using this parameter (or similar one), and found a correlation with something that can be calculated in Pipeline Pilot. Or is there way to calculate it not using MOE?
Also does PP calculate VDW surfaces? It may then be possible to convert atoms to try to have this vsa_acc value.
Thank you very much,
Jérémy
