Drug Discovery Filtering

Back to index pageSimple structure based filters are integrated into JChem for Office useful in the early phase of drug discovery to eliminate those compounds, which will probably fall out on screening tests. These filters in general return TRUE, if a structure satisfies all filtering criteria, FALSE otherwise.

The property names and filtering criteria are the following:

LipinskiRuleof53of4

Molweight: <= 500

Number of H-Donor atoms <= 5

Number of H-Acceptor atoms <= 10

LipinskiRuleof54of4

Molweight: <= 500

LogP <= 5

Number of H-Donor atoms <= 5

Number of H-Acceptor atoms <= 10

Reference: Lipinski C.A.; et al; Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings.; Adv. Drug. Del. Rev.; 2001; 46, 3–26

LeadLikeness

When designing leadlike combinatorial libraries, care should be exercised not to exceed the following property values:

Molweight: <= 450

LogD (on pH 7.4): >= -4 and <= 4

Number of Rings: <= 4

Number of Rotatable Bonds <= 10

Number of H-Donor atoms <= 5

Number of H-Acceptor atoms <= 8

Reference: Oprea, T.I. et al.; Is There a Difference between Leads and Drugs? A Historical Perspective; J. Chem. Inf. Comput. Sci., 2001, 41, 1308-1315.

GhoseFilter

Molweight: >= 160 and <= 480

Number of Atoms: >= 20 and <= 70

LogP: between -0.4 and 5.6

Refractivity: >= 40 and <=130

MueggeFilter

Molweight: >= 200 and <= 600

Number of Rings: <=7

Number of C Atoms >=5 and (Number of Atoms-Number of C Atoms-Number of H Atoms) >=2

Number of Rotatable Bonds <=15

Number of H-Donor atoms <= 5

Number of H-Acceptor atoms <= 10

LogP >= -2 and <= 5

PSA <= 150

VeberFilter

Compounds, which meet only these two criteria will have a high probability of good oral bioavailability in the rat:

Number of Rotatable Bonds: <12

Polar Surface Area: <140 A²

Reference: Veber, Daniel F. et al; Molecular Properties That Influence the Oral Bioavailability of Drug Candidates, Journal of Medicinal Chemistry, 2002, 45(12), 2615-2623.

Bioavailability

Molweight <= 500

LogP <= 5

Number of H-Donor atoms <= 5

Number of H-Acceptor atoms <= 10

Number of Rotatable Bonds <= 10

Polar Surface Area <= 200

Number of Fused Aromatic Rings <= 5

This function works slightly different: if at least 6 from these criteria are TRUE for a molecule, then JCBioavailability returns TRUE, otherwise FALSE.

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