Physical property space: Difference between revisions
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= Property Space = | = Property Space = | ||
* First dimension is molecular weight (rows). | |||
* Second demintion is the xlogp (columns). | |||
* See [http://zinc15.docking.org/tranches/home zinc15.docking.org/tranches/home] | |||
{| class="wikitable" | {| class="wikitable" | ||
|- | |- | ||
! || || A || | ! || || 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 35: | Line 32: | ||
| K || > 500 || KA || KB || KC || KD || KE || KF || KG || KH || KI || KJ ||KK | | 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) | |||
[[Category:ZINC15]] | [[Category:ZINC15]] | ||
Latest revision as of 18:53, 28 September 2015
Property Space
- First dimension is molecular weight (rows).
- Second demintion is the xlogp (columns).
- See zinc15.docking.org/tranches/home
| 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)