Table 3 The class, name and definition of descriptors selected in the RF-Best model

ECFP-hashfingerprint

V357, V415, V338 V129, V296

Generation of the fixed-length bit string

Chi chain

SCH.7

SCH-7—Simple chain, order 7

VCH.7

VCH-7-Valence chain, order 7

Chi cluster

VC.3

Valence chain, order 3

Chi path cluster

VP.7

Valence path, order 7

Autocorrelation

ATSp5

Broto-Moreau autocorrelation—lag 5/weighted by polarizabilities

Atom type electrotopological state

minHBint2

Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2

SHBint4

Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4

maxHBint7

Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7

maxwHBa

Maximum E-States for weak Hydrogen Bond acceptors

maxsOH

Maximum atom-type E-State: –OH

SHCsats

Sum of atom-type H E-State: H on C sp3 bonded to saturated C

naasC

Count of atom-type E-State::C:–

Molecular linear free energy relation

MLFER_BO

Overall or summation solute hydrogen bond basicity

BCUT

BCUTp.1 h

nlow highest polarizability weighted BCUTS

Molecular distance edge

MDEC

Molecular distance edge between all secondary carbons

5 Z scale protein descriptor

Z5_5_Aa85

Z5 for amino acid 85