|
LigBuilder
V3(20) |
Growing/Linking/Genetic Algorithm |
Retrosynthesis
analysis |
(Prototype) in vitro; COX2/LTA4H |
| (Full protocol) in silico MM/GBSA method;
HIV-1 protease/reverse transcriptase |
|
NAOMInext(21) |
Growing |
Reaction-rule based |
In silico docking/alignment; aurora A kinase,
carbonic anhydrase II, acetylcholine-binding protein, protease factor
VIIa |
|
PINGUI(22) |
Merging |
Reaction-rule based |
In vitro/In silico docking;
β2AR |
|
de novoDOCK(23) |
Growing |
Torsion environment from synthesizable database |
In silico docking; HIVgp41 |
|
AutoT&T 2(24) |
Merging |
Real molecule reference library |
In silico; angiotesin converting enzyme, VEGFR2,
β-lactamase |
|
OpenGrowth(25) |
Growing |
Fragment connection probability based on drug
library |
In silico MD; HIV-1 protease |
|
In vitro/In vivo; PDE3A-SLFN12 complex26
|
|
Frag4Lead(27) |
Growing |
Commercially available fragment database |
In vitro/In silico docking;
aspartyl protease endothiapepsin |
|
LeadOp+R(28) |
Growing |
Reaction-rule based |
In silico MD;
Tie-2 kinase, human 5-lipoxygenase |
|
AutoCouple(29) |
Growing |
Reaction-rule based |
In vitro/In silico MD; CBP
bromodomain |
