Analysis and Identification of Aptamer-Compound Interactions with a Maximum Relevance Minimum Redundancy and Nearest Neighbor Algorithm
Table 2
Distribution of the top 10% features in the MaxRel features list.
Feature type
Number of features
Feature names
Features of aptamer
0
—
Constitutional
2
Number of double bonds; number of O atoms
Electrostatic
11
DPSA-1 difference in CPSAs (PPSA1-PNSA1) [Zefirov’s PC]; HA dependent HDCA-2 [Zefirov’s PC]; Max partial charge for H atom [Zefirov’s PC]; PNSA-3 atomic charge weighted PNSA [Zefirov’s PC]; HACA-2 [Zefirov’s PC]; HACA-1 [Zefirov’s PC]; min(#HA_#HD) [Zefirov’s PC]; count of H-acceptor sites [Zefirov’s PC]; HA dependent HDSA-1/TMSA [Zefirov’s PC]; DPSA-3 difference in CPSAs (PPSA3-PNSA3) [Zefirov’s PC]; HA dependent HDCA-1 [Zefirov’s PC]
Geometrical
0
—
Quantum-chemical
18
Tot dipole of the molecule; tot point-charge comp. of the molecular dipole; ESP-HA dependent HDSA-2 [quantum-chemical PC]; ESP-HA dependent HDCA-2 [quantum-chemical PC]; ESP-HACA-2 [quantum-chemical PC]; HA dependent HDSA-2 [quantum-chemical PC]; final heat of formation; ESP-Max net atomic charge for H atom; ESP-DPSA-1 difference in CPSAs (PPSA1-PNSA1) [quantum-chemical PC]; HA dependent HDCA-2 [quantum-chemical PC]; HOMO - LUMO energy gap; ESP-HA dependent HDSA-1 [quantum-chemical PC]; min(#HA_#HD) [quantum-chemical PC]; ESP-count of H-acceptor sites [quantum-chemical PC]; ESP-min(#HA_#HD) [quantum-chemical PC]; count of H-acceptor sites [quantum-chemical PC]; DPSA-1 difference in CPSAs (PPSA1-PNSA1) [quantum-chemical PC]; HA dependent HDCA-1 [quantum-chemical PC]
