ZINC22:Numbering: Difference between revisions

From DISI
Jump to navigation Jump to search
No edit summary
m (asdf)
 
(3 intermediate revisions by 2 users not shown)
Line 1: Line 1:
This page maps ZINC22 numbering
This page maps ZINC22 numbering. ZINC numbers are built as follows:


* ZINC
* single character for HAC. e.g. HAC 17 = "h"
* single character for LogP. e.g. LogP of 1.75 is "n"
* single character for originating lab  (0 = commercial source)
* single character for library number (0 = commercial source)
* 8 digit number in radix 62 from the dictionary  0-9a-zA-Z


* for backward compatibility, HAC and LogP are 0 for ZINC-20 and previous versions (and numbers are decimal)
* thus eg.
* ZINChg000000001 is from ZINC-22, HAC 17, logP between 1.0 and 1.09, is from a commercial big library (Enamine, WuXi, Mcule).
* ZINCfae10000001 is from a bespoke library, HAC 15, logP between 0.4 and 0.49, laboratory "e" and is library 1 from that lab.
* ZINC00000000007 is from ZINC20, with unspecified HAC and LogP, and can be looked up at zinc20.docking.org/substances/7


The table of conversions for radix-62 is as follows:


{| class="wikitable"
{| class="wikitable"
Line 20: Line 32:
| 5 || 5 || M000 || -0.99 to 0.00
| 5 || 5 || M000 || -0.99 to 0.00
|-
|-
| 6 || 6 || P000 || 0.01 to 0.10
| 6 || 6 || P000 || 0.00 to 0.09
|-
|-
| 7 || 7 || P010 || 0.11 to 0.20
| 7 || 7 || P010 || 0.10 to 0.19
|-
|-
| 8 || 8 || P020 || 0.21 to 0.30
| 8 || 8 || P020 || 0.20 to 0.29
|-
|-
| 9 || 9 || P030 || 0.31 to 0.40
| 9 || 9 || P030 || 0.30 to 0.39
|-
|-
| a || 10 || P040 || 0.41 to 0.50
| a || 10 || P040 || 0.40 to 0.49
|-
|-
| b || 11 || P050 || 0.51 to 0.60
| b || 11 || P050 || 0.50 to 0.59
|-
|-
| c || 12 || P060 || 0.61 to 0.70
| c || 12 || P060 || 0.60 to 0.69
|-
|-
| d || 13 || P070 || 0.71 to 0.80
| d || 13 || P070 || 0.70 to 0.79
|-
|-
| e || 14 || P080 || 0.81 to 0.90
| e || 14 || P080 || 0.80 to 0.89
|-
|-
| f || 15 || P090 || 0.91 to 1.00
| f || 15 || P090 || 0.90 to 0.99
|-
|-
| g || 16 || P100 || 1.01 to 1.10
| g || 16 || P100 || 1.00 to 1.09
|-
|-
| h || 17 || P110 || 1.11 to 1.20
| h || 17 || P110 || 1.10 to 1.19
|-
|-
| i || 18 || P120 || 1.21 to 1.30
| i || 18 || P120 || 1.20 to 1.29
|-
|-
| j || 19 || P130 || 1.31 to 1.40
| j || 19 || P130 || 1.30 to 1.39
|-
|-
| k || 20 || P140 || 1.41 to 1.50
| k || 20 || P140 || 1.40 to 1.49
|-
|-
| l || 21 || P150 || 1.51 to 1.60
| l || 21 || P150 || 1.50 to 1.59
|-
|-
| m || 22 || P160 || 1.61 to 1.70
| m || 22 || P160 || 1.60 to 1.69
|-
|-
| n || 23 || P170 || 1.71 to 1.80
| n || 23 || P170 || 1.70 to 1.79
|-
|-
| o || 24 || P180 || 1.81 to 1.90
| o || 24 || P180 || 1.80 to 1.89
|-
|-
| p || 25 || P190 || 1.91 to 1.00
| p || 25 || P190 || 1.90 to 1.99
|-
|-
| q || 26 || P200 || 2.01 to 2.10
| q || 26 || P200 || 2.00 to 2.09
|-
|-
| r || 27 || P210 || 2.11 to 2.20
| r || 27 || P210 || 2.10 to 2.19
|-
|-
| s || 28 || P220 || 2.21 to 2.30
| s || 28 || P220 || 2.20 to 2.29
|-
|-
| t || 29 || P230 || 2.31 to 2.40
| t || 29 || P230 || 2.30 to 2.39
|-
|-
| u || 30 || P240 || 2.41 to 2.50
| u || 30 || P240 || 2.40 to 2.49
|-
|-
| v || 31 || P250 || 2.51 to 2.60
| v || 31 || P250 || 2.50 to 2.59
|-
|-
| w || 32 || P260 || 2.61 to 2.70
| w || 32 || P260 || 2.60 to 2.69
|-
|-
| x || 33 || P270 || 2.71 to 2.80
| x || 33 || P270 || 2.70 to 2.79
|-
|-
| y || 34 || P280 || 2.81 to 2.90
| y || 34 || P280 || 2.80 to 2.89
|-
|-
| z || 35 || P290 || 2.91 to 3.00
| z || 35 || P290 || 2.90 to 2.99
|-
|-
| A || 36 || P300 || 3.01 to 3.10
| A || 36 || P300 || 3.00 to 3.09
|-
|-
| B || 37 || P310 || 3.11 to 3.20
| B || 37 || P310 || 3.10 to 3.19
|-
|-
| C || 38 || P320 || 3.21 to 3.30
| C || 38 || P320 || 3.20 to 3.29
|-
|-
| D || 39 || P330 || 3.31 to 3.40
| D || 39 || P330 || 3.30 to 3.39
|-
|-
| E || 40 || P340 || 3.41 to 3.50
| E || 40 || P340 || 3.40 to 3.49
|-
|-
| F || 41 || P350 || 3.51 to 3.60
| F || 41 || P350 || 3.50 to 3.59
|-
|-
| G || 42 || P360 || 3.61 to 3.70
| G || 42 || P360 || 3.60 to 3.69
|-
|-
| H || 43 || P370 || 3.71 to 3.80
| H || 43 || P370 || 3.70 to 3.79
|-
|-
| I || 44 || P380 || 3.81 to 3.90
| I || 44 || P380 || 3.80 to 3.89
|-
|-
| J || 45 || P390 || 3.91 to 4.00
| J || 45 || P390 || 3.90 to 3.99
|-
|-
| K || 46 || P400 || 4.01 to 4.10
| K || 46 || P400 || 4.00 to 4.09
|-
|-
| L || 47 || P410 || 4.11 to 4.20
| L || 47 || P410 || 4.10 to 4.19
|-
|-
| M || 48 || P420 || 4.21 to 4.30
| M || 48 || P420 || 4.20 to 4.29
|-
|-
| N || 49 || P430 || 4.31 to 4.40
| N || 49 || P430 || 4.30 to 4.39
|-
|-
| O || 50 || P440 || 4.41 to 4.50
| O || 50 || P440 || 4.40 to 4.49
|-
|-
| P || 51 || P450 || 4.51 to 4.60
| P || 51 || P450 || 4.50 to 4.59
|-
|-
| Q || 52 || P460 || 4.61 to 4.70
| Q || 52 || P460 || 4.60 to 4.69
|-
|-
| R || 53 || P470 || 4.71 to 4.80
| R || 53 || P470 || 4.70 to 4.79
|-
|-
| S || 54 || P480 || 4.81 to 4.90
| S || 54 || P480 || 4.80 to 4.89
|-
|-
| T || 55 || P490 || 4.91 to 5.00
| T || 55 || P490 || 4.90 to 4.99
|-
|-
| U || 56 || P500 || 5.01 to 5.10
| U || 56 || P500 || 5.00 to 5.99
|-
|-
| Y || 60 || P900 || 9.0 and above
| V || 57 || P600 || 6.00 to 6.99
|-
| W || 58 || P700 || 7.00 to 7.99
|-
| X || 59 || P800 || 8.00 to 8.99
|-
| Y || 60 || P900 || 9.00 and above


|}
|}

Latest revision as of 20:57, 28 September 2022

This page maps ZINC22 numbering. ZINC numbers are built as follows:

  • ZINC
  • single character for HAC. e.g. HAC 17 = "h"
  • single character for LogP. e.g. LogP of 1.75 is "n"
  • single character for originating lab (0 = commercial source)
  • single character for library number (0 = commercial source)
  • 8 digit number in radix 62 from the dictionary 0-9a-zA-Z
  • for backward compatibility, HAC and LogP are 0 for ZINC-20 and previous versions (and numbers are decimal)
  • thus eg.
  • ZINChg000000001 is from ZINC-22, HAC 17, logP between 1.0 and 1.09, is from a commercial big library (Enamine, WuXi, Mcule).
  • ZINCfae10000001 is from a bespoke library, HAC 15, logP between 0.4 and 0.49, laboratory "e" and is library 1 from that lab.
  • ZINC00000000007 is from ZINC20, with unspecified HAC and LogP, and can be looked up at zinc20.docking.org/substances/7

The table of conversions for radix-62 is as follows:

Digit HAC Letter LogP range
0 0 M500 up to -5
1 1 M400 -4.99 to -4.0
2 2 M300 -3.99 to -3.0
3 3 M200 -2.99 to -2.00
4 4 M100 -1.99 to -1.00
5 5 M000 -0.99 to 0.00
6 6 P000 0.00 to 0.09
7 7 P010 0.10 to 0.19
8 8 P020 0.20 to 0.29
9 9 P030 0.30 to 0.39
a 10 P040 0.40 to 0.49
b 11 P050 0.50 to 0.59
c 12 P060 0.60 to 0.69
d 13 P070 0.70 to 0.79
e 14 P080 0.80 to 0.89
f 15 P090 0.90 to 0.99
g 16 P100 1.00 to 1.09
h 17 P110 1.10 to 1.19
i 18 P120 1.20 to 1.29
j 19 P130 1.30 to 1.39
k 20 P140 1.40 to 1.49
l 21 P150 1.50 to 1.59
m 22 P160 1.60 to 1.69
n 23 P170 1.70 to 1.79
o 24 P180 1.80 to 1.89
p 25 P190 1.90 to 1.99
q 26 P200 2.00 to 2.09
r 27 P210 2.10 to 2.19
s 28 P220 2.20 to 2.29
t 29 P230 2.30 to 2.39
u 30 P240 2.40 to 2.49
v 31 P250 2.50 to 2.59
w 32 P260 2.60 to 2.69
x 33 P270 2.70 to 2.79
y 34 P280 2.80 to 2.89
z 35 P290 2.90 to 2.99
A 36 P300 3.00 to 3.09
B 37 P310 3.10 to 3.19
C 38 P320 3.20 to 3.29
D 39 P330 3.30 to 3.39
E 40 P340 3.40 to 3.49
F 41 P350 3.50 to 3.59
G 42 P360 3.60 to 3.69
H 43 P370 3.70 to 3.79
I 44 P380 3.80 to 3.89
J 45 P390 3.90 to 3.99
K 46 P400 4.00 to 4.09
L 47 P410 4.10 to 4.19
M 48 P420 4.20 to 4.29
N 49 P430 4.30 to 4.39
O 50 P440 4.40 to 4.49
P 51 P450 4.50 to 4.59
Q 52 P460 4.60 to 4.69
R 53 P470 4.70 to 4.79
S 54 P480 4.80 to 4.89
T 55 P490 4.90 to 4.99
U 56 P500 5.00 to 5.99
V 57 P600 6.00 to 6.99
W 58 P700 7.00 to 7.99
X 59 P800 8.00 to 8.99
Y 60 P900 9.00 and above
Retrieved from "http://wiki.docking.org/index.php?title=ZINC22:Numbering&oldid=14861"