filters:
  mw_min: 120
  mw_max: 500
  logp_min: -0.5
  logp_max: 5.0
  tpsa_min: 20
  tpsa_max: 140
  hbd_max: 5
  hba_max: 10
  rotb_max: 10
  sa_score_max: 5.0
  qed_min: 0.30
  risk_flags_max: 6

scoring:
  qed_weight: 0.25
  admet_weight: 0.45
  sa_weight: 0.25
  property_weight: 0.05
  sa_transform: clipped (10 - sa_score) / 9
  property_window_terms: 6

admet:
  use_admet_ai: true
  risk_threshold: 0.5
  positive_keywords:
    - hia
    - caco
    - bioavailability
    - solubility
  negative_keywords:
    - herg
    - ames
    - dili
    - cyp
    - pgp
    - p-gp
    - tox