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Table 1 The default AutoGrow4 molecular filters

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

NamelogPHD; HAMWMRAtomsRotBRN; O; XPSASub
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 5.6 160–48040–13020–70     
Ghose* [5]-0.4 to 5.6 160–50040–13020–70     
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
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Journal of Cheminformatics

ISSN: 1758-2946

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