Prediction of Substrate-Enzyme-Product Interaction Based on Molecular Descriptors and Physicochemical Properties

Table 2

Top 80 features rank according to their correlation to target.

No.	Name	Categories	No.	Name	Categories
1	Polarity	Polarity	41	Amino Acids Composition Cys	Amino acids composition
2	Substrate_; Polarizability	Chemical	42	Polarizability	Polarizability
3	Solvent accessibility	Solvent accessibility	43	Polarizability	Polarizability
4	Solvent accessibility	Solvent accessibility	44	Amino Acids Composition Ile	Amino acids composition
5	Secondary structure	Secondary structure	45	Hydrophobicity	Hydrophobicity
6	Normalized Van Der Waals volume	Normalized Van Der Waals volume	46	Secondary structure	Secondary structure
7	Normalized Van Der Waals volume	Normalized Van Der Waals volume	47	Substrate_Stereo; DoubleBondCount	Geometry
8	Secondary structure	Secondary structure	48	Normalized Van Der Waals volume	Normalized Van Der Waals volume
9	Secondary structure	Secondary structure	49	Substrate_Smallest; RingSystemSize	Geometry
10	Substrate_; Log𝑃	Chemical	50	Substrate_Smallest; RingSize	Geometry
11	Substrate_; CComposition	Elemental analysis	51	Substrate_Rotatable; BondCount	Geometry
12	Amino Acids Composition Asn	Amino acids composition	52	Substrate_H; Composition	Elemental analysis
13	Polarity	Polarity	53	Amino Acids Composition Thr	Amino acids composition
14	Hydrophobicity	Hydrophobicity	54	Polarizability	Polarizability
15	Substrate_MinZ	Geometry	55	Amino Acids Composition Leu	Amino acids composition
16	Solvent accessibility	Solvent accessibility	56	Amino Acids Composition His	Amino acids composition
17	Polarity	Polarity	57	Substrate_CarboAliphatic; RingCount	Geometry
18	Hydrophobicity	Hydrophobicity	58	Product_HComposition	Elemental analysis
19	Substrate_VanDerWaals; SurfaceArea	Chemical	59	Polarizability	Polarizability
20	Amino Acids Composition Asp	Amino acids composition	60	Normalized Van Der Waals volume	Normalized Van Der Waals volume
21	Hydrophobicity	Chemical	61	Amino Acids Composition Gln	Amino acids composition
22	Substrate_; OComposition	Elemental analysis	62	Normalized Van Der Waals volume	Normalized Van Der Waals volume
23	Solvent accessibility	Solvent accessibility	63	Polarizability	Polarizability
24	Secondary structure	Secondary structure	64	Amino Acids Composition Lys	Amino acids Composition
25	Amino Acids Composition Ser	Amino acids composition	65	Polarizability	Polarizability
26	Substrate_Water; AccessibleSurface; Area Negative	Chemical	66	Amino Acids Composition Tyr	Amino acids composition
27	Secondary structure	Secondary structure	67	Amino Acids Composition Arg	Amino acids composition
28	Hydrophobicity	Hydrophobicity	68	Secondary structure	Secondary structure
29	Substrate_FusedRingCount	Geometry	69	Polarizability	Polarizability
30	Substrate_Carbo; RingCount	Geometry	70	Normalized Van Der Waals volume	Normalized Van Der Waals volume
31	Amino Acids Composition Glu	Amino acids composition	71	Polarity	Polarity
32	Hydrophobicity	Hydrophobicity	72	Normalized Van Der Waals volume	Normalized Van Der Waals volume
33	Polarizability	Polarizability	73	Product_NComposition	Elemental analysis
34	Polarity	Polarity	74	Solvent accessibility	Solvent accessibility
35	Normalized Van Der Waals volume	Normalized Van Der Waals volume	75	Product_Hetero; AliphaticRingCount	Geometry
36	Substrate_Fused; Aliphatic; RingCount	Geometry	76	Substrate_CarboAromatic; RingCount	Geometry
37	Polarizability	Polarizability	77	Substrate_PComposition	Elemental analysis
38	Secondary structure	Secondary structure	78	Hydrophobicity	Hydrophobicity
39	Substrate_RingCount	Geometry	79	Product_CComposition	Elemental analysis
40	Amino Acids Composition Pro	Amino acids composition	80	Normalized Van Der Waals volume	Normalized Van Der Waals volume