Physical property space: Difference between revisions

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= Commonly used =
* frag-like: 
* lead-like:
* drug-like:


= Property Space =
= Property Space =
 
* First dimension is molecular weight (rows).
fist demintion is molecular weight (rows).
* Second demintion is the xlogp (columns).
 
* See [http://zinc15.docking.org/tranches/home zinc15.docking.org/tranches/home]
second demintion is the xlogp (columns).  
 
{| class="wikitable"
{| class="wikitable"
|-
|-
!    ||  || A ||  B ||  C  || D  || E  || F  || G  || H  || I  || J  || K
!    ||  || A ||   B ||  C  || D  || E  || F  || G  || H  || I  || J  || K
|-
|-
!    ||  ||    <-1 ||  -1 - 0 ||  0 - 1 || 1 - 2 || 2 - 2.5 || 2.5 - 3 || 3 - 3.5 || 3.5 - 4 || 4 - 4.5 || 4.5 - 5 || > 5
!    ||  ||    <-1 ||  -1 - 0 ||  0 - 1 || 1 - 2 || 2 - 2.5 || 2.5 - 3 || 3 - 3.5 || 3.5 - 4 || 4 - 4.5 || 4.5 - 5 || > 5
|-
|-
| A || < 200  || AA || AB || AC || AD || AE || AF || AG || AH || AI || AJ || AK  
| A || < 200  || AA || AB || AC || AD || AE || AF || AG || AH || AI || AJ || AK  
|-
|-
| B || 200 - 250 || BA || BB || BC || BD || BE || BF || BG || BH || BI || BJ || BK
| B || 200 - 250 || BA || BB || BC || BD || BE || BF || BG || BH || BI || BJ || BK
|-
|-
| C || 250 - 300 || CA || CB || CC || CD || CE || CF || CG || CH || CI || CJ || CK  
| C || 250 - 300 || CA || CB || CC || CD || CE || CF || CG || CH || CI || CJ || CK  
Line 42: Line 34:


= Secondary axes =  
= Secondary axes =  
* Third: Reactivity.  A - "clean", B weakly reactive # C strong nucleophile, D  strong electrophile, E = other/unknown problems(e.g. suspected aggregator).


* Third: ph_mod_fk  # 0 = ref, gs, ph 7.4 ;  1 = mid, gs, additional, ph 7 - 8  # 2 = lo, gs, ph 6.4 ish ; 3 = hi, gs, ph 8.4 ish ; 4 = hei;  5 = covalent
* Fourth: PurchasabilityAB - in stock C - agent - D on demand - E boutique F not for sale (annotated)
 
* fourthA - "clean", B weakly reactive # C strong nucleophile, strong electrophile, E = other/unknown problems(e.g. suspected aggregator).


* fifth ABC - in stock - D on demand E boutique F not for sale
* Fifth: ph_mod_fk  # R = ref, gs, ph 7.4 ;  M = mid, gs, additional, ph 7 - 8  # L = lo, gs, ph 6.4 ish ; H = hi, gs, ph 8.4 ish ; C=covalent (reserved)


* sixth - charge  # A <= -2 ; B = -1 ; C = 0 ; D = +1 ; E = >= 2
* Sixth charge  # L <= -2 ; M = -1 ; N = 0 ; O = +1 ; P = >= 2 (mnemonic: like InChIkey suffix)


[[Category:ZINC15]]
[[Category:ZINC15]]

Latest revision as of 18:53, 28 September 2015

Property Space

A B C D E F G H I J K
<-1 -1 - 0 0 - 1 1 - 2 2 - 2.5 2.5 - 3 3 - 3.5 3.5 - 4 4 - 4.5 4.5 - 5 > 5
A < 200 AA AB AC AD AE AF AG AH AI AJ AK
B 200 - 250 BA BB BC BD BE BF BG BH BI BJ BK
C 250 - 300 CA CB CC CD CE CF CG CH CI CJ CK
D 300 - 325 DA DB DC DD DE DF DG DH DI DJ DK
E 325 and 350 EA EB EC ED EE EF EG EH EI EJ EK
F 350 and 375 FA FB FC FD FE FF FG FH FI FJ FK
G 375 and 400 GA GB GC GD GE GF GG GH GI GJ GK
H 400 and 425 HA HB HC HD HE HF HG HH HI HJ HK
I 425 and 450 IA IB IC ID IE IF IG IH II IJ IK
J 450 and 500 JA JB JC JD JE JF JG JH JI JJ JK
K > 500 KA KB KC KD KE KF KG KH KI KJ KK

Secondary axes

  • Third: Reactivity. A - "clean", B weakly reactive # C strong nucleophile, D strong electrophile, E = other/unknown problems(e.g. suspected aggregator).
  • Fourth: Purchasability: AB - in stock C - agent - D on demand - E boutique F not for sale (annotated)
  • Fifth: ph_mod_fk # R = ref, gs, ph 7.4 ; M = mid, gs, additional, ph 7 - 8 # L = lo, gs, ph 6.4 ish ; H = hi, gs, ph 8.4 ish ; C=covalent (reserved)
  • Sixth charge # L <= -2 ; M = -1 ; N = 0 ; O = +1 ; P = >= 2 (mnemonic: like InChIkey suffix)