Table 2: Top 80 features rank according to their correlation to target.

No.NameCategoriesNo.NameCategories

1PolarityPolarity41Amino Acids Composition CysAmino acids composition
2Substrate_
Polarizability
Chemical42PolarizabilityPolarizability
3Solvent accessibilitySolvent accessibility43PolarizabilityPolarizability
4Solvent accessibilitySolvent accessibility44Amino Acids Composition IleAmino acids composition
5Secondary structureSecondary structure45HydrophobicityHydrophobicity
6Normalized Van Der Waals volumeNormalized Van Der Waals volume46Secondary structureSecondary structure
7Normalized Van Der Waals volumeNormalized Van Der Waals volume47Substrate_Stereo
DoubleBondCount
Geometry
8Secondary structureSecondary structure48Normalized Van Der Waals volumeNormalized Van Der Waals volume
9Secondary structureSecondary structure49Substrate_Smallest
RingSystemSize
Geometry
10Substrate_
Log
Chemical50Substrate_Smallest
RingSize
Geometry
11Substrate_
CComposition
Elemental analysis51Substrate_Rotatable
BondCount
Geometry
12Amino Acids Composition AsnAmino acids composition52Substrate_H
Composition
Elemental analysis
13PolarityPolarity53Amino Acids Composition ThrAmino acids composition
14HydrophobicityHydrophobicity54PolarizabilityPolarizability
15Substrate_MinZGeometry55Amino Acids Composition LeuAmino acids composition
16Solvent accessibilitySolvent accessibility56Amino Acids Composition HisAmino acids composition
17PolarityPolarity57Substrate_CarboAliphatic
RingCount
Geometry
18HydrophobicityHydrophobicity58Product_HCompositionElemental analysis
19Substrate_VanDerWaals
SurfaceArea
Chemical59PolarizabilityPolarizability
20Amino Acids Composition AspAmino acids composition60Normalized Van Der Waals volumeNormalized Van Der Waals volume
21HydrophobicityChemical61Amino Acids Composition GlnAmino acids composition
22Substrate_
OComposition
Elemental analysis62Normalized Van Der Waals volumeNormalized Van Der Waals volume
23Solvent accessibilitySolvent accessibility63PolarizabilityPolarizability
24Secondary structureSecondary structure64Amino Acids Composition LysAmino acids Composition
25Amino Acids Composition SerAmino acids composition65PolarizabilityPolarizability
26Substrate_Water
AccessibleSurface
Area Negative
Chemical66Amino Acids Composition TyrAmino acids composition
27Secondary structureSecondary structure67Amino Acids Composition ArgAmino acids composition
28HydrophobicityHydrophobicity68Secondary structureSecondary structure
29Substrate_FusedRingCountGeometry69PolarizabilityPolarizability
30Substrate_Carbo
RingCount
Geometry70Normalized Van Der Waals volumeNormalized Van Der Waals volume
31Amino Acids Composition GluAmino acids composition71PolarityPolarity
32HydrophobicityHydrophobicity72Normalized Van Der Waals volumeNormalized Van Der Waals volume
33PolarizabilityPolarizability73Product_NCompositionElemental analysis
34PolarityPolarity74Solvent accessibilitySolvent accessibility
35Normalized Van Der Waals volumeNormalized Van Der Waals volume75Product_Hetero
AliphaticRingCount
Geometry
36Substrate_Fused
Aliphatic
RingCount
Geometry76Substrate_CarboAromatic
RingCount
Geometry
37PolarizabilityPolarizability77Substrate_PCompositionElemental analysis
38Secondary structureSecondary structure78HydrophobicityHydrophobicity
39Substrate_RingCountGeometry79Product_CCompositionElemental analysis
40Amino Acids Composition ProAmino acids composition80Normalized Van Der Waals volumeNormalized Van Der Waals volume