Skip to main content

Table 1 The default AutoGrow4 molecular filters

From: AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization

Name

logP

HD; HA

MW

MR

Atoms

RotB

R

N; O; X

PSA

Sub

Lipinski [72]

\(\le\) 5.0

\(\le\) 5; \(\le\) 10

\(\le\) 500

       

Lipinski* [5]

\(\le\) 5.0

\(\le\) 5; \(\le\) 10

\(\le\) 500

       

Ghose [54]

-0.4 to 5.6

 

160–480

40–130

20–70

     

Ghose* [5]

-0.4 to 5.6

 

160–500

40–130

20–70

     

VandeWaterbeemd [107]

  

< 450

     

< 90

 

Mozziconacci [108]

     

\(\le\) 15

\(\le\) 6

\(\ge\) 1; \(\ge\) 1; \(\le\) 7

  

BRENK [56]

         

+

NIH [109, 110]

         

+

PAINS [111]

         

+

  1. Lipinski allows for one violation. Lipinski* is a stricter version that allows for no violations. Ghose* is a more lenient version of Ghose that allows compounds with molecular weights up to 500 Da
  2. HD hydrogen-bond donor; HA hydrogen-bond acceptor; MW molecular weight (Da); MR molar refractivity (m3 mol-1); Atoms atom count; RotB rotatable bonds; R rings; N, O, and X nitrogen, oxygen, and halogen atoms, respectively; PSA polar surface area (Å2); Sub substructure searching
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us