Filters module

[CS76]

• NPLikeness Filter #424

Filter molecules based on the Natural Product-likeness Score (RDkit)
https://pubs.acs.org/doi/full/10.1021/ci700286x

POST: https://api.naturalproducts.net/latest/chem/filter?score=nplikeness&min=0&max=5

Accepts: list of smiles
Returns: list of qualified smiles

• SA Score Filter #425

Filter molecules based on Synthetic accessibility scores (RDKit - SA Score)
https://jcheminf.biomedcentral.com/articles/10.1186/1758-2946-1-8

POST: https://api.naturalproducts.net/latest/chem/filter?score=sascore&min=0&max=7

Accepts: list of smiles
Returns: list of qualified smiles

• PAINS filters #426
  https://pubs.acs.org/doi/10.1021/jm901137j

POST: https://api.naturalproducts.net/latest/chem/filter?score=pains&value=false

• Lipinski: #427
  Molecular weight <= 500
  LogP <= 5
  H-Bond Donor Count <= 5
  H-Bond Acceptor Count <= 10

POST: https://api.naturalproducts.net/latest/chem/filter?score=lipinski&value=true

• Ghose: #428
  Molecular weight between 160 and 480
  LogP between -0.4 and +5.6
  Atom count between 20 and 70
  Molar refractivity between 40 and 130

POST: https://api.naturalproducts.net/latest/chem/filter?score=ghose&value=true

• Veber: #429
  Rotatable bonds <= 10
  Topological polar surface area <= 140

POST: https://api.naturalproducts.net/latest/chem/filter?score=veber&value=true

• REOS: #430
  Molecular weight between 200 and 500
  LogP between -5.0 and +5.0
  H-bond donor count between 0 and 5
  H-bond acceptor count between 0 and 10
  Formal charge between -2 and +2
  Rotatable bond count between 0 and 8
  Heavy atom count between 15 and 50

POST: https://api.naturalproducts.net/latest/chem/filter?score=reos&value=true

• Rule of 3: #431
  Molecular weight <= 300
  LogP <= 3
  H-bond donor <= 3
  H-bond acceptor count <= 3
  Rotatable bond count <= 3

POST: https://api.naturalproducts.net/latest/chem/filter?score=ro3&value=true

• Drug-Like (QED): #432
  mass < 400
  ring count > 0
  rotatable bond count < 5
  h-bond donor count <= 5
  h-bond acceptor count <= 10
  logP < 5

POST: https://api.naturalproducts.net/latest/chem/filter?score=qed&value=true

• chain filters #433

POST: https://api.naturalproducts.net/latest/chem/filter?score=qed:true+ro3:true+sascore:0..7+nplikeness:0..5

body: list of smiles
return response: list of smiles + score flag (same order as score query requested)