Table 1.

The number and description of features used in the present study.

Type of descriptor	Initial number of descripted	Remove useless filter	Relief-based selection	Selected descriptors	Description as provided by PaDEL
2D	770	387	8	nwHBd, SwHBd, SHCHnX, minHCHnX minwHBd, maxwHBd, maxHCHnX nHCHnX	Atom type electrotopological state Count of E-state for weak H-bond donors Sum of E-state for weak H-bond donors Sum of atom type H E-state: CHnX Minimum atom type H E-state: CHnX Minimum of E-state for weak H-bond donors Maximum of E-state for weak H-bond donors Maximum atom type H E-state: CHnX Count of atom type H E-state: CHnX
3D	115	115	8	FPSA-3, WK.unity, Wnu2.unity, WK.mass, Wnu2.mass, Weta3.volume, Wlambda3.mass TPSA	Charged partial surface area Non-directional WHIM weighted by unit weights Directional WHIM weighted by unit weights Non-directional WHIM weighted by atomic masses Directional WHIM weighted by atomic masses Directional WHIM weighted by van der Waals volumes Directional WHIM weighted by atomic masses Topological polar surface area
MD	8	8	8	Potential energy Total energy Radius of gyration Solvent accessible surface area