Mercurial > repos > marpiech > norwich_docking_tools
comparison galaxy-tools/tools/rdock/data/sf/RbtInterIdxSF.prm @ 2:0faa03a92843 draft default tip
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author | dzesikah |
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date | Fri, 26 Aug 2016 10:19:49 -0400 |
parents | ad4bc82457e5 |
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1:ad4bc82457e5 | 2:0faa03a92843 |
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1 RBT_PARAMETER_FILE_V1.00 | |
2 TITLE Intermolecular scoring function (without SOLVATION, indexed VDW) | |
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtInterIdxSF.prm#3 $ | |
4 | |
5 ################################################################################ | |
6 # Constant scoring function | |
7 # Represents loss of translation, rotational entropy of ligand | |
8 # DM 14 June 2006 - also calculates solvent penalty for all enabled solvent | |
9 # SOLVENT_PENALTY is defined as a fraction of the ligand binding penalty | |
10 # i.e. ligand binding penalty = 1.0 * WEIGHT | |
11 # solvent binding penalty = N(enabled solvent) * SOLVENT_PENALTY * WEIGHT | |
12 # 0.37 * 5.4 = 2.0 kJ/mol, which corresponds to GOLD Chemscore penalty | |
13 # Verdonk et al, J. Med. Chem. 2005 (48) 6504-6515 | |
14 SECTION CONST | |
15 SCORING_FUNCTION RbtConstSF | |
16 SOLVENT_PENALTY 0.37 | |
17 WEIGHT +5.4 | |
18 END_SECTION | |
19 | |
20 ################################################################################ | |
21 # Rotational scoring function | |
22 # Represents loss of torsional entropy of ligand | |
23 SECTION ROT | |
24 SCORING_FUNCTION RbtRotSF | |
25 WEIGHT +1.0 | |
26 END_SECTION | |
27 | |
28 ################################################################################ | |
29 # Pseudo SFs for setting up atomic attributes for polar and lipo atoms | |
30 SECTION SETUP_POLAR | |
31 SCORING_FUNCTION RbtSetupPolarSF | |
32 RADIUS 5.0 | |
33 NORM 25 | |
34 POWER 0.5 | |
35 CHGFACTOR 0.5 | |
36 GUANFACTOR 0.5 | |
37 END_SECTION | |
38 | |
39 ################################################################################ | |
40 # Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor) | |
41 SECTION POLAR | |
42 SCORING_FUNCTION RbtPolarIdxSF | |
43 WEIGHT 3.4 | |
44 R12FACTOR 1.0 | |
45 R12INCR 0.05 | |
46 DR12MIN 0.25 | |
47 DR12MAX 0.6 | |
48 A1 180.0 | |
49 DA1MIN 30.0 | |
50 DA1MAX 80.0 | |
51 A2 180.0 | |
52 DA2MIN 60.0 | |
53 DA2MAX 100.0 | |
54 INCMETAL TRUE | |
55 INCHBD TRUE | |
56 INCHBA TRUE | |
57 INCGUAN TRUE | |
58 GUAN_PLANE TRUE | |
59 ABS_DR12 TRUE | |
60 GRIDSTEP 0.5 | |
61 RANGE 5.31 | |
62 INCR 3.36 | |
63 ATTR TRUE | |
64 LP_OSP2 TRUE | |
65 LP_PHI 45 | |
66 LP_DPHIMIN 15 | |
67 LP_DPHIMAX 30 | |
68 LP_DTHETAMIN 20 | |
69 LP_DTHETAMAX 60 | |
70 END_SECTION | |
71 | |
72 ################################################################################ | |
73 # Repulsive polar scoring function (donor-donor, acceptor-acceptor, metal-donor, C.cat-donor etc) | |
74 SECTION REPUL | |
75 SCORING_FUNCTION RbtPolarIdxSF | |
76 WEIGHT 5.0 | |
77 R12FACTOR 1.0 | |
78 R12INCR 0.6 | |
79 DR12MIN 0.25 | |
80 DR12MAX 1.1 | |
81 A1 180.0 | |
82 DA1MIN 30.0 | |
83 DA1MAX 60.0 | |
84 A2 180.0 | |
85 DA2MIN 30.0 | |
86 DA2MAX 60.0 | |
87 INCMETAL TRUE | |
88 INCHBD TRUE | |
89 INCHBA TRUE | |
90 INCGUAN TRUE | |
91 GUAN_PLANE FALSE | |
92 ABS_DR12 FALSE | |
93 GRIDSTEP 0.5 | |
94 RANGE 5.32 | |
95 INCR 3.51 | |
96 ATTR FALSE | |
97 LP_OSP2 FALSE | |
98 END_SECTION | |
99 | |
100 ################################################################################ | |
101 # Aromatic (pi-pi) scoring function, also used for cation-pi | |
102 #SECTION AROM | |
103 # SCORING_FUNCTION RbtAromIdxSF | |
104 # WEIGHT -1.8 | |
105 # R12 3.5 | |
106 # DR12MIN 0.25 | |
107 # DR12MAX 0.6 | |
108 # DAMIN 20.0 | |
109 # DAMAX 30.0 | |
110 # GRIDSTEP 0.5 | |
111 # RANGE 4.1 | |
112 # INCR 4.1 | |
113 #END_SECTION | |
114 | |
115 ################################################################################ | |
116 # Van der Waals scoring function | |
117 SECTION VDW | |
118 SCORING_FUNCTION RbtVdwIdxSF | |
119 WEIGHT 1.0 | |
120 USE_4_8 FALSE | |
121 USE_TRIPOS FALSE | |
122 RMAX 1.5 | |
123 ECUT 120.0 | |
124 E0 1.5 | |
125 FAST_SOLVENT TRUE | |
126 END_SECTION |