Comparing the Suitability of Autodock, Gold and Glide for the Docking and Predicting the Possible Targets of Ru(II)-Based Complexes as Anticancer Agents
Abstract
:1. Introduction
2. Results and Discussion
No | Structure/Name | No | Structure/Name | No | Structure/Name | No | Structure/Name |
---|---|---|---|---|---|---|---|
1 | Carbo-rapta-C | 7 | rapta-B | 12 | rapta-C-H2O | 17 | rapta-Ta-OH |
2 | rapta-C-COOH | 8 | rapta-B-H2O | 13 | rapta-C-H | 18 | rapta-T-CF3 |
3 | rapta-C-(OH)2 | 9 | rapta-B-H | 14 | rapta-T | 19 | rapta-T-CF3(H2O) |
4 | rapta-C-NH2(OH) | 10 | rapta-B-NH2 | 15 | rapta-Ta-CH3 | 20 | rapta-T-H2O |
5 | oxalo-rapta-C | 11 | rapta-C | 16 | rapta-Ta-NH2 | 21 | rClCOO-NH3 |
6 | raC-NH2 |
CatB | DNA gyrase | HDAC7 | HP−NCP | KINASE | rHA | RNR | Top11 | TrxR | TS | ||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | carbo-rapta-C | −2.14 | −1.68 | −1.41 | −2.67 | −3.45 | −0.97 | −1.51 | −1.70 | −1.00 | |
2 | rapta-C-COOH | −1.24 | −1.67 | −1.35 | −0.88 | −2.12 | −1.22 | ||||
3 | rapta-C-(OH)2 | −2.50 | −2.14 | −1.38 | −3.02 | −3.26 | −1.49 | −2.52 | −3.12 | −2.84 | −1.91 |
4 | rapta-C-NH2(OH) | −2.12 | −1.88 | −1.63 | −1.99 | −3.49 | −1.16 | −3.03 | −2.44 | −1.65 | |
5 | oxalo-rapta-C | −2.19 | −2.19 | −2.38 | −2.15 | −4.44 | −2.12 | −0.55 | −2.69 | −3.71 | |
6 | raC-NH2 | −2.68 | −2.51 | −1.93 | −3.56 | −5.17 | −2.91 | −1.80 | −3.44 | −2.92 | −2.93 |
7 | rapta-B | −3.59 | −2.53 | −2.30 | −2.84 | −3.20 | −2.49 | −2.88 | −3.75 | −2.54 | −1.74 |
8 | rapta-B-H2O | −4.04 | −3.18 | −2.16 | −3.41 | −3.10 | −2.40 | −3.52 | −5.68 | −4.10 | |
9 | rapta-B-H | −4.01 | −2.63 | −2.83 | −3.03 | −4.06 | −2.96 | −2.81 | −4.67 | −3.16 | −2.56 |
11 | rapta-C | −3.36 | −2.34 | −2.62 | −2.46 | −3.31 | −1.88 | −3.32 | −4.18 | −2.49 | −3.09 |
12 | rapta-C-H2O | −3.56 | −2.49 | −3.35 | −2.99 | −2.61 | −2.61 | −3.64 | −3.97 | −2.37 | −2.82 |
13 | rapta-C-H | −3.68 | −3.08 | −3.44 | −2.79 | −4.34 | −2.66 | −3.82 | −5.09 | −3.00 | −3.06 |
14 | rapta-T | −3.25 | −2.65 | −2.71 | −2.39 | −2.01 | −2.53 | −3.91 | −2.56 | −2.74 | |
15 | rapta-Ta-CH3 | −3.21 | −2.19 | −2.44 | −2.64 | −2.25 | −2.34 | −3.41 | −3.74 | −2.84 | −3.21 |
16 | rapta-Ta-NH2 | −3.05 | −2.56 | −3.06 | −2.97 | −3.96 | −2.68 | −4.15 | −4.76 | −2.73 | −3.22 |
17 | rapta-Ta-OH | −3.83 | −3.16 | −3.19 | −3.55 | −3.24 | −3.35 | −4.75 | −5.02 | −2.87 | −4.16 |
18 | rapta-T-CF3 | −3.81 | −2.21 | −2.58 | −2.33 | −2.13 | −2.31 | −3.99 | −4.19 | −1.91 | −2.73 |
19 | rapta-T-CF3(H2O) | −3.92 | −2.35 | −2.43 | −2.65 | −2.47 | −2.08 | −4.21 | −3.95 | −2.56 | −3.36 |
20 | rapta-T-H2O | −3.98 | −2.48 | −2.61 | −2.87 | −3.38 | −2.23 | −3.75 | −4.75 | −2.57 | −3.76 |
21 | rClCOO-NH3 | −3.18 | −2.20 | −1.92 | −2.95 | −3.79 | −3.82 | −1.96 | −2.76 | −3.79 | −3.19 |
CatB | DNA-Gyrase | HDAC7 | HP-NCP | Kinase | rHA | RNR | Top11 | TrxR | TS | ||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | carbo-rapta-C | 50.37 | 40.79 | −39.09 | 21.56 | 39 | 36.51 | 51.46 | 41.13 | 34.48 | 42.45 |
2 | rapta-C-COOH | 40.53 | 47.59 | 30.82 | 30.46 | 35.37 | 33.26 | 43.02 | 45.21 | 38.67 | 45.48 |
3 | rapta-C-(OH)2 | 45.53 | 39.29 | 37.14 | 21.63 | 42.04 | 39.06 | 38.54 | 60.73 | 41.92 | 52.63 |
4 | rapta-C-NH2(OH) | 53.29 | 46.78 | 39.97 | 32.2 | 39.68 | 43.75 | 40.18 | 64.48 | 40.31 | 51.22 |
5 | oxalo-rapta-C | 40.94 | 42.48 | 18.01 | 25.28 | 42.51 | 46.79 | 46.62 | 49.95 | 40.75 | 40.28 |
6 | raC-NH2 | 32.39 | 26.92 | 30.46 | 25.81 | 27.59 | 29.22 | 24.97 | 30.63 | 35.56 | 30.02 |
7 | rapta-B | 45.14 | 31.96 | 32.91 | 22.01 | 34.92 | 29.49 | 28.93 | 41.53 | 37.1 | 34.2 |
8 | rapta-B-H2O | 45.94 | 32.76 | 32.4 | 26.36 | 40.14 | 31.73 | 29.32 | 42.14 | 32.71 | 31.72 |
9 | rapta-B-H | 45.08 | 32.04 | 38.21 | 40.34 | 33.89 | 41.4 | 40.08 | |||
10 | rapta-B-NH2 | 47.66 | 37.76 | 40 | 28.61 | 42.27 | 42.57 | 36.13 | 47.9 | 48.6 | 38.03 |
11 | rapta-C | 44.84 | 41.05 | 1.63 | 24.02 | 46.02 | 35.18 | 27.07 | 53.56 | 33.47 | 38.49 |
12 | rapta-C-H2O | 40.34 | 39.56 | 10.84 | 26.19 | 42.19 | 36.96 | 36.94 | 52.18 | 37.26 | 37.39 |
13 | rapta-C-H | 47.22 | 39.11 | 32.49 | 15.25 | 43.03 | 39.26 | 24.33 | 51.92 | 32.93 | 39.36 |
14 | rapta-T | 41.09 | 34.83 | 34.43 | 22.33 | 38.57 | 31.1 | 28.8 | 46.48 | 40.48 | 34.66 |
15 | rapta-Ta-CH3 | 50.09 | 38.46 | 38.59 | 25.11 | 39.04 | 35.87 | 29.64 | 48.55 | 30.9 | 38.84 |
16 | rapta-Ta-NH2 | 50.46 | 44.05 | 34.02 | 30.56 | 46.61 | 39.58 | 41.03 | 53.8 | 35.93 | 38.7 |
17 | rapta-Ta-OH | 49.51 | 43.87 | −4.38 | 28.01 | 38.15 | 34.39 | 42 | 49.75 | 36.91 | 40.75 |
18 | rapta-T-CF3 | 45.33 | 32.37 | 33.2 | 22.83 | 39.65 | 30.95 | 31.99 | 43.82 | 37.93 | 35.02 |
19 | rapta-T-CF3(H2O) | 46.03 | 27.52 | 29.51 | 26.64 | 43.79 | 29.8 | 34.39 | 45.61 | 30.34 | 31.96 |
20 | rapta-T-H2O | 45.13 | 33.69 | 26.55 | 26.86 | 44.12 | 29.71 | 37.95 | 46.1 | 28.8 | 34.72 |
21 | rClCOO-NH3 | 35.59 | 38.42 | 38.51 | 28.92 | 32.83 | 32.54 | 33.89 | 40.86 | 39.64 | 48.42 |
CatB | DNA gyrase | HDAC7 | HP-NCP | Kinase | rHA | RNR | Top11 | TrxR | TS | ||
---|---|---|---|---|---|---|---|---|---|---|---|
1 | carbo-rapta-C | −9.29 | −8.92 | −8.33 | −3.93 | −6.57 | −6.49 | −5.49 | −4.94 | −3.04 | −8.05 |
2 | rapta-C-COOH | −8.33 | −6.63 | −7.68 | −3.06 | −5.51 | −5.02 | −4.12 | −2.63 | −5.32 | −6.66 |
3 | rapta-C-(OH)2 | −9.96 | −7.9 | −8.1 | −3.46 | −6.65 | −5.58 | −4 | −3.82 | −6.43 | −6.27 |
4 | rapta-C-NH2(OH) | −9.42 | −6.79 | −7.37 | −2.95 | −6.16 | −5.25 | −3.73 | −3.1 | −6.22 | −5.79 |
5 | oxalo-rapta-C | −9.11 | −8.35 | −7.93 | −3.66 | −6.44 | −5.52 | −5.16 | −3.8 | −7.26 | −7.15 |
6 | raC-NH2 | −3.22 | −2.72 | −3.69 | −2.11 | −3.41 | −2.96 | −2.94 | −1.84 | −2.78 | −2.73 |
7 | rapta-B | −5.01 | −3.95 | −4.09 | −2.61 | −3.82 | −4.11 | −2.65 | −2.38 | −2.84 | −3.89 |
8 | rapta-B-H2O | −7.16 | −6.21 | −6.95 | −2.98 | −6.3 | −4.72 | −3.79 | −3.22 | −5.69 | −5.46 |
9 | rapta-B-H | −4.83 | −4.77 | −5.07 | −2.71 | −4.81 | −4.4 | −2.83 | −2.42 | −3.03 | −4.01 |
10 | rapta-B-NH2 | −7.09 | −5.65 | −6.76 | −2.76 | −5.76 | −4.23 | −3.31 | −2.54 | −4.24 | −4.68 |
11 | rapta-C | −5.73 | −5.36 | −5.2 | −3.08 | −4.71 | −4.34 | −3.46 | −3.18 | −2.18 | −4.65 |
12 | rapta-C-H2O | −8.15 | −6.58 | −6.63 | −3.61 | −6.21 | −5.11 | −3.89 | −2.78 | −5.87 | −5.17 |
13 | rapta-C-H | −5.44 | −5.14 | −5.1 | −2.83 | −4.69 | −4.24 | −2.99 | −2.65 | −3.46 | −4.32 |
14 | rapta-T | −7.1 | −6.15 | −6.23 | −2.79 | −5.32 | −4.62 | −3.74 | −3.23 | −4.67 | −5.31 |
15 | rapta-Ta-CH3 | −5.42 | −4.94 | −4.49 | −3.04 | −4.18 | −4.48 | −3.68 | −2.86 | −2.64 | −4.13 |
16 | rapta-Ta-NH2 | −5.02 | −4.76 | −4.37 | −2.96 | −4 | −4.21 | −3.11 | −2.7 | −2.5 | −3.77 |
17 | rapta-Ta-OH | −7.15 | −7.03 | −7.51 | −5.14 | −6.48 | −5.83 | −5.32 | −3.98 | −4.58 | −5.99 |
18 | rapta-T-CF3 | −5.02 | −4.59 | −4.98 | −1.86 | −4.33 | −3.89 | −2.8 | −2.04 | −1.77 | −3.91 |
19 | rapta-T-CF3(H2O) | −6.57 | −5.86 | −5.91 | −2.31 | −5.87 | −4.34 | −3.07 | −2.53 | −4.41 | −4.76 |
20 | rapta-T-H2O | −7.27 | −6.26 | −6.61 | −2.9 | −6.32 | −5.04 | −3.62 | −3.23 | −4.89 | −5.52 |
21 | rClCOO-NH3 | −5.74 | −4.88 | −5.57 | −2.78 | −5.32 | −4.81 | −3.37 | −3.09 | −4.25 | −3.85 |
No | Method | Receptor Interactions |
---|---|---|
1 | Autodock | CatBb{[HB: 1.92 Å (O@COO)-(H@imHIS 111E)], MR:4.07Å (arTRP 221E)}; |
Gyrasea{[HB:1.74Å (O@COO)-(H@NHVAL 120A)]; [MR:4.35Å (NH2ASN 46A)}; | ||
HDAC7a{[MR:3.52Å (COOH ASP 626A)]}; | ||
Kinaseb{[HB:1.36 (O@COO)- (H@imHIS 584A)]}; | ||
rHAa{[MR:4.05Å (NH2 ASN 109A)], [MR:4.21Å (COOH GLU 425A)]}; | ||
RNRa {[HB:1.99Å (O@COO)- (H@NHTHR 209A)], [HB:2.55Å (N@PTA)- (H@COOHGLU 441A],} | ||
TSa {[no HB and MR]} | ||
Gold | CatBb{[MR: 4.32Å (arTRP 221E)]}; RNRa {[MR:3.83Å (HOTHR 209A)]} | |
3 | Autodock | CatBa{[HB:1.59Å (OH1)-(O@COOGLU 122E)], [HB:1.52Å (OH2)-(O@COOH GLU 122E)], [HB:2.52Å (HO2)-(H@NH2GLN 23D)], [MR:3.88Å (CH2GLY 121E)}; HDAC7b{[HB:1.69 (OH)-(O@COOASP 626A)],[MR:4.37Å (arPHE 738A)], [MR:4.39Å (COOH ASP 626A)]; HP-NCPa{[HB:2.22 (OH)-(O@COOGLU 64G)],[MR:2.83Å (COOGLU 64G)], [MR:4.19Å (COOGLU 61G)]} Kinasea{[HB:1.96Å (H@OH1)-(O@COOH ASP 586A)], [HB:2.54Å (H@HO2)-(O@COOH ASP 586A)], [HB:3.02Å (O@HO2)-(H@COOH ASP 586A)],} |
Gold | Gyrasea{[MR:4.48Å (COO GLU 50A)], } | |
Top11b { [HB:2.11Å (O@OH)- (H@NH SER 128A)], [MR:3.97Å (CHSER 127A)], [MR:4.23Å (CO ASN 71A)]} | ||
TrxRb{ [HB:1.73Å (O@OH)-(H@NH2 ARG 166A)], [MR:3.67Å (NH2ARG 166A)]} | ||
TSa {[HB:1.11Å (O@OH1)-(H@NH2ARG 218A], [HB:2.30Å (O@OH1)-(H@OH SER 219A], [HB:2.52Å (O@OH2)-(H@NH2ARG 23A)][MR:3.47Å (CH2ARG 23A)], [MR:3.20Å (NH2ARG 218A)]} | ||
4 | Autodock | CatBa{[HB: 1.44 Å (NH2)-(O@COOH GLU 122E)], MR:3.23Å (CH2 GLY 29D)}; |
Gyraseb{HB: 1.87 Å (OH)-(H@NH2 ASN 46A)], [MR:2.07Å (CH2ASN 46A)], [MR:4.17Å (CH3ILE 78A)]} | ||
HDAC7a{[MR:1.87Å (arPHE 679A)], [MR:3.73Å (im HIS 709A) ] } | ||
TSb {[HB:2.57Å (N@PTA)-(H@OH SER 219A], [MR:2.90Å (SH CYS 198A)], [MR:3.48Å (CH3LEU 195A)]} | ||
5 | Autodock | HP-NCPa{[IT:2.90 (N@PTA)-(O@COOGLU 64G)],[MR:3.73Å (COOGLU 61G)]} |
Gyraseb{[HB:1.78Å (O@COO)-(H@NHVAL 120A)], [MR:4.41Å (COGLY 117A)], [MR:4.48Å (CH2GLY 119A)]}; | ||
Top11a{[HB:2.08Å (O@COO)-(H@OHSER 128A)], [MR:3.18Å (COOGLU 134A)]} | ||
TrxRa{[HB:1.83Å (O@COO)-(H@NHSER 386A)], [MR:3.96Å (COGLY 38A)]} | ||
TSb {[HB:1.86Å (O@COO)-(H@SHCYS 198A], [HB:2.22Å (CO)-(H@NH ASP 221A], [MR:4.14Å (CH2GLY 225A)]} | ||
Gold | rHAa {[HB:1.68Å (O@COO)-(H@NH2ASN 111A], [HB:2.08Å (O@COO)-(H@NH ASN 111A], [MR:3.20Å (CH2 GLN 33A)]} | |
RNRb {[HB:1.86Å (O@COO1)- (H@NH GLU 623A)], [HB:1.98Å (O@COO1)- (H@NH THR 624A)], HB:2.56Å (O@COO1)- (H@OH THR 624A)], HB:1.98Å (O@COO2)- (H@OH SER 625A)], [IT:2.81Å (N@PTA)- (O@COPRO 621A], [MR:3.40Å (HOTHR 209A)]} | ||
6 | Glide | HP-NCPa{[MR:2.42Å (NH3 LYS 113H)]} |
Kinasea{[MR:3.01Å (NH ASP 593A) ]} | ||
8 | Glide | CatBa{[HB:1.96Å (H@H2O)-(O@COOGLU 122E)]} |
Gyrasea{[HB:1.67Å (H@H2O)-(O@COO ASP 49A)]} | ||
Top11a{[HB:1.83Å (H@H2O)- (O@OHSER 128A)], [HB:2.04Å (H@H2O)- (O@CO ASN 129A)], [IT:2.97Å (N@PTA)- (O@CO ASN 70A)], [MR:3.66Å (NH SER 128A)]} TSb{[HB:1.69Å (H@H2O)- (H@OHASP 257A)], [MR:3.73Å (OH SER 219A)]} | ||
9 | Glide | CatBb{[MR:3.09Å (CH2 GLY121E)], [MR:4.29Å (COOH GLY122E)]} |
TrxRb{[MR:3.42Å OH SER 199A]} | ||
10 | Gold | rHAb { [MR:1.55Å (CH3@S(CH3) MET 87A)]} |
TrxRa{ [MR:4.18Å (ar@ph TYR 200A)]} | ||
12 | Autodock | |
Glide | HDAC7b{[HB:1.64Å (H@H2O)-(O@COOASP 626A)]} | |
13 | Glide | HDAC7a{[MR:3.21Å (ar PHE 679A)], [MR:4.42Å (CH3 LEV 810A)]} |
Kinasea{[MR:3.33Å (ar PHE 582A) ], [MR:3.30Å (CH3ILE 462A)]} | ||
Top11b{[MR:4.10Å (CH2ASN 70A)], [MR:3.78Å (CH3 ILE 104A)]} | ||
15 | Gold | HDAC7b{[MR:2.80Å (arPHE 679A)], [MR:3.52Å (im HIS 709A) ] |
16 | Gold | HP-NCPb{[HB: 1.69Å(NH2@ar)-(O@COOH GLU 61G)]} |
Kinasea{[MR:4.24Å (ar TRP 530A) ], [MR:4.34Å (ar PHE 582A) ] } | ||
17 | Autodock | HP-NCPa{[HB:2.044Å(OH@ar)-(O@COTHR 101G)]}; |
rHAb {[HB:1.88Å (OH@ar)-(O@COPRO 113A], [HB:2.02Å (HO@ar)-(H@NH ARG 145A], [HB:2.11Å (HO@ar)-(H@NH LEU 115A], [HB:2.44Å (N@PTA)-(H@COOH GLU 425A]}; | ||
RNRb {[HB:1.89Å (HO@ar)-(H@NH SER 625A]} | ||
Top11b {[no HB and MR]} | ||
Glide | Gyraseb{[MR:3.26Å (CH2 ILE 78A)], [MR:3.99Å (CH2 ASN 46A)]} | |
Top11b{[HB:1.69Å (OH@ar)- (O@COASP 73A)], [MR:4.33Å (COO GLU 134A)]} | ||
rHAb {[HB:1.77Å (OH@ar)-(O@CO PRO 110A]} | ||
RNRa{[HB:1.80Å (OH@ar)- (O@OHSER 625A)], [HB:1.86Å (OH@ar)- (H@NHSER 625A)], [MR:4.08Å (H@OH THR 209A)]} | ||
TSa{[HB:2.63Å (OH@ar)- (H@NH3ARG 23A)], [MR:4.39Å (NH2 ASP 221A)], [MR:3.43Å (SH CYS 198A)]} | ||
19 | Glide | RNRb{[HB andMR]} |
20 | Gold | Kinasea{[MR:2.83Å (ar PHE 582A) ], [MR:3.46Å (CH3VAL 470A)] } |
21 | Autodock | TrxRb {[HB:1.70Å (H@NH3)-(O1@COOGLU 341A], [HB:2.32Å (H@NH3)-(O2@COOGLU 341A)], [HB:1.70Å (H@NH3)-(O@COARG 293A], [MR: 3.26Å (COOGLU 341A)], [MR: 3.88Å (COOARG 166A)], [MR: 4.09Å (NH3LYS 315A)]} |
Glide | rHAa {[HB:1.74Å (O@COO1)-(H@NH2ARG 144A], [HB:2.03Å (O@COO2)-(H@NH2ARG 145A], [HB:1.95Å (O@COO)-(H@OH GLU 141A]} | |
TrxRa {[HB:2.62Å (H@NH3)-(O@CO VAL 291A], [HB:1.85Å (O@COO)-(H@NH ALA 198A], [MR:3.27Å NH2ARG 221A], [MR:3.81Å CH2ARG 226A]} |
Autodock vs. Gold | Autodock vs. Glide | Gold vs. Glide | |
---|---|---|---|
CatB | 0.27 | −0.50 | 0.10 |
DNA-Gyrase | 0.54 | −0.32 | −0.33 |
HDAC7 | −0.13 | −0.33 | −0.38 |
HP-NCP | 0.24 | −0.17 | −0.18 |
KINASE | 0.32 | −0.17 | −0.26 |
rHA | 0.45 | −0.37 | −0.20 |
RNR | 0.76 | −0.32 | −0.36 |
topoII | 0.41 | −0.06 | −0.11 |
TrxR | 0.32 | 0.13 | 0.07 |
TS | 0.42 | −0.28 | −0.46 |
Factors | gauss_s | gauss_e | gauss_h | gauss_a | gauss_d | S.D | R^2 | R^2-CV | R^2-Scramble | Stability | F | P | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CatB | 1 | 0.53 | 0.15 | 0.22 | 0.06 | 0.05 | 0.33 | 0.85 | 0.41 | 0.39 | 0.66 | 138.8 | 1.83 E-011 |
DNA gyrase | 1 | 0.52 | 0.17 | 0.19 | 0.08 | 0.04 | 0.53 | 0.53 | 0.19 | 0.39 | 0.86 | 27.2 | 2.41 E-005 |
HDAC7 | 1 | 0.5 | 0.14 | 0.19 | 0.07 | 0.1 | 0.42 | 0.65 | 0.04 | 0.45 | 0.58 | 41.3 | 1.82 E-006 |
HP-NCP | 1 | 0.59 | 0.14 | 0.19 | 0.04 | 0.03 | 0.42 | 0.71 | 0.35 | 0.38 | 0.77 | 58.5 | 6.88 E-008 |
Kinase | 1 | 0.63 | 0.08 | 0.16 | 0.07 | 0.06 | 0.68 | 0.49 | 0.25 | 0.35 | 0.94 | 21.8 | 1.07 E-004 |
rHA | 1 | 0.53 | 0.16 | 0.22 | 0.04 | 0.05 | 0.41 | 0.72 | 0.02 | 0.55 | 0.48 | 52.9 | 3.68 E-007 |
RNR | 1 | 0.63 | 0.13 | 0.15 | 0.05 | 0.04 | 1 | 0.62 | 0.39 | 0.45 | 0.93 | 38.7 | 2.00 E-006 |
TopoII | 1 | 0.43 | 0.18 | 0.18 | 0.07 | 0.14 | 0.45 | 0.65 | 0.27 | 0.45 | 0.72 | 38.4 | 3.78 E-006 |
TrxR | 1 | 0.48 | 0.15 | 0.23 | 0.08 | 0.06 | 0.32 | 0.8 | 0.03 | 0.55 | 0.31 | 92.6 | 1.57 E-009 |
TS | 1 | 0.6 | 0.16 | 0.15 | 0.05 | 0.03 | 0.7 | 0.49 | 0.27 | 0.36 | 0.94 | 23.4 | 6.35 E-005 |
3. Experimental
Computational Methods
4. Conclusions
Acknowledgments
References
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Adeniyi, A.A.; Ajibade, P.A. Comparing the Suitability of Autodock, Gold and Glide for the Docking and Predicting the Possible Targets of Ru(II)-Based Complexes as Anticancer Agents. Molecules 2013, 18, 3760-3778. https://doi.org/10.3390/molecules18043760
Adeniyi AA, Ajibade PA. Comparing the Suitability of Autodock, Gold and Glide for the Docking and Predicting the Possible Targets of Ru(II)-Based Complexes as Anticancer Agents. Molecules. 2013; 18(4):3760-3778. https://doi.org/10.3390/molecules18043760
Chicago/Turabian StyleAdeniyi, Adebayo A., and Peter A. Ajibade. 2013. "Comparing the Suitability of Autodock, Gold and Glide for the Docking and Predicting the Possible Targets of Ru(II)-Based Complexes as Anticancer Agents" Molecules 18, no. 4: 3760-3778. https://doi.org/10.3390/molecules18043760