Chemistry Reference
In-Depth Information
Table 3.2
Comparison of selected fragment libraries reported in the literature and on company WEB sites.
Company
MW (mean)
Clog
P
(mean)
H-bond
donors
H-bond
acceptors
Rotatable
bonds
Polar surface
area (mean)
(Å
2
)
No. of
compounds
Terminology
Abbott
(220)
(1.5)
∼
10 000
ActiveSite
90-220 (142)
384
Small, Soluble,
Stiff,
Synthetically
AcceSSible
Astex
≤
300
≤
3
≤
3
∼
1000
Pyramid
AstraZeneca
(220)
(1.6)
2000
Evotec
150-310 (256)
0.5-3.5
(2.2)
≤
4
≤
7
≤
5
20 063
EVOlution NMR
Library
Evotec
150-350 (247)
0-3 (1.6)
1-3
≤
4
≤
5
70
21 869
EVOlution
Biochemical
Library
GSK
<
22 heavy
atoms
≤
2.2
≤
3
≤
8
≤
6
?
Reduced
complexity set
a
Graffinity
≤
300
≤
3
≤
3
∼
20 000
RAISE
Plexxikon
120-350 (250)
20 360
Scaffolds
Roche
≤
300
≤
3
≤
3
≤
3
≤
60
∼
2000
Needles
2
c
3
d
3
d
3
d
SGX
≤
16 heavy
atoms (174)
b
≤
≤
≤
≤
∼
1000
FAST
Sunesis
<
200
∼
7000
Tethering
Vernalis
100-250
(190
(0.3
±
1.3)
(1.9
±
1.3)
(3.2
±
1.2)
(2.3
±
1.6)
∼
1400
SeeDs
±
41)
Vertex
68-341 (194)
-2.2 to 5.5
132
SHAPES
a
Diversity selection made based on 3D gridding and partitioning pharmacophores and all compounds include a synthetic handle.
b
Bromine treated as methyl for calculation of mean MW. All compounds have
≥
1 ring and
≥
2 synthetic handles; 50 % of compounds contain aromatic bromine.
c
CLog
D
applies to 90 % of molecules.
d
Applies to 90-94 % of molecules.
