Skip to main content

Table 1 Fragments used in the enumeration process[19]

From: Druggable chemical space and enumerative combinatorics

Number

Fragment

Allow heteroatom attachment

Enumeration weight

1

H

yes

6

2

*CP

yes

6

3

*CP,D,A

yes

6

4

*NP

no

6

5

*OT

no

6

6

*OP

no

6

7

*OD

NA

6

8

P*C-O

no

6

9

A*C = O

yes

6

10

Phenyl (*C1,C2D)

yes

1

11

*C = CP

no

3

  1. Note that a single atom can serve more than one function. It can be (1) the point of initial attachment in a growing chain, (2) the point of propagation, (3) a donor or acceptor ring forming node.
  2. NA: Not applicable.
  3. *Location of initial attachment to growing chain.
  4. TTerminating node.
  5. PPropagating node.
  6. DRing forming donor node.
  7. ARing forming acceptor node.