Skip to main content

Table 1 Ligand descriptors

From: A chemogenomics view on protein-ligand spaces

Abbreviation Description
MW molecular weight
Sv sum of atomic van der Waals volumes
Se sum of atomic Sanderson electronegativites
Sp sum of atomic polarizabilities
Mv mean atomic van der Waals volume
Me mean atomic Sanderson electronegativity
nAT number of atoms
nSK number of non-hydrogen atoms
nBT number of bonds
nBO number of non-hydrogen bonds
nBM number of multiple bonds
ARR aromatic ratio
nCIC number of rings
RBN number of rotatable bonds
RBF rotatable bond fraction
nDB number of double bonds
nAB number of aromatic bonds
nC number of carbon atoms
nN number of nitrogen atoms
nO number of oxygen atoms
nX number of halogens
nBnz number of benzene rings
nCar number of aromatic carbon atoms
nRCONH2 number of primary amides
nROH number of aliphatic hydroxyl groups
nArOH number of aromatic hydroxyl groups
nHDon number of hydrogen bond donors
nHAcc number of hydrogen bond acceptors
Ui unsaturation index
Hy hydrophilic factor
AMR Ghose-Crippen molar refractability
TPSA(Tot) topological polar surface area
ALOGP Ghose-Crippen octanol-water partition coefficient
LAI Lipinski alert index