[Dock-fans] Solvation scoring applied in Dock 6

[Suhaib Shekfeh]

Hello

I just wanna ask about the computational details of solvation scoring with
dock6 especially  PBSA scoring using ZAP library.

according to Scoichet , Leach , and Kuntz , ligand solvation in molecular
modelling , Proteins:Structure , Function and Genetics 34:4-16 (1999)

the solvation energyy that has been taken into account , was just the ligand
solvation .. disregarding the solvation of protein and the complex for
approximation purpose.

I guess that thsis approximation is still applied as all this scoring method
is single-point scoring and doesnt include any simulation, againt the Amber
score case.

just wanna check that cause I couldnt find recent publication which talks
about these details in dock6




-- 
Pharmacist. Suhaib Shekfeh
Medicinal Chemistry
Institute of Pharmacy
Martin-Luther-Universität Halle-Wittenberg
Wolfgang-Langenbeck-Str. 4
06120 Halle (Saale), Germany

Tel:    0049 176 27633866
Fax:    0049 345 5527355
Local Time : GMT + 1
E-Mail: s.shekfeh at gmail.com
http://pc.pharmazie.uni-halle.de/akmedchem/mitarbeiter/shekfeh/
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