Peptide-Based Drug Design

Cationic Antimicrobial Peptides 143
ASA* Water accessible surface area
ASA H* Water accessible surface area of all
hydrophobic atoms
ASA P* Water accessible surface area of all polar
atoms
ASA-* Water accessible surface area of all atoms
with negative partial charge
ASA+* Water accessible surface area of all atoms
with positive partial charge
FCharge* Total charge of the molecule
b 1rotN Number of rotatable single bonds
logP(o/w)* Log of the octanol/water partition
coefficient
logS* Log of the aqueous solubility
mr Molecular refractivity
PC-* Total negative partial charge
PC+* Total positive partial charge
RPC- Relative negative partial charge
RPC+* Relative positive partial charge
TPSA ** Polar surface area
vdw area* Van der Waals surface area calculated using
a connection table approximation
vdw vol Van der Waals volume calculated using a
connection table approximation
vol Van der Waals volume calculated using a
grid approximation
VSA Van der Waals surface area using polyhedral
representation
vsa acc* Approximation to the sum of VDW surface
areas of pure hydrogen bond acceptors
vsa acid* Approximation to the sum of VDW surface
areas of acidic atoms
vsa base Approximation to the sum of VDW surface
areas of basic atoms
vsa don Approximation to the sum of VDW surface
areas of pure hydrogen bond donors
vsa hyd* Approximation to the sum of VDW surface
areas of hydrophobic atoms
Weight* Molecular weight
a Three descriptors (z1, x2, z3) for each position in the peptide that is varied.
*These descriptors were used in the classification analysis described in the text for Set A and
Set B.