lead-optimization-agent/candidates.json at main · mondalsou/lead-optimization-agent · GitHub

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[
  {
    "round": 1,
    "input_smiles": "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1",
    "canonical_smiles": "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1",
    "molecular_weight": 266.3,
    "clogp": 0.45,
    "tpsa": 84.6,
    "qed_score": 0.638,
    "bbb_penetrates": true,
    "bbb_probability": 0.6,
    "cns_mpo_score": 4.55,
    "cns_class": "High",
    "num_alerts": 0,
    "rotatable_bonds": 8,
    "decision": "Progress",
    "gi_absorption": "High",
    "log_s": -1.48
  },
  {
    "round": 3,
    "input_smiles": "CC(C)NCC(O)COc1ccc(CC#N)cc1",
    "canonical_smiles": "CC(C)NCC(O)COc1ccc(CC#N)cc1",
    "molecular_weight": 248.3,
    "clogp": 1.2,
    "tpsa": 67.6,
    "qed_score": 0.712,
    "bbb_penetrates": true,
    "bbb_probability": 0.74,
    "cns_mpo_score": 4.92,
    "cns_class": "High",
    "num_alerts": 0,
    "rotatable_bonds": 7,
    "decision": "Progress",
    "gi_absorption": "High",
    "log_s": -1.7
  },
  {
    "round": 5,
    "input_smiles": "CC(C)NCC(O)COc1cccc2ccccc12",
    "canonical_smiles": "CC(C)NCC(O)COc1cccc2ccccc12",
    "molecular_weight": 259.3,
    "clogp": 2.58,
    "tpsa": 41.5,
    "qed_score": 0.838,
    "bbb_penetrates": true,
    "bbb_probability": 0.9,
    "cns_mpo_score": 5.45,
    "cns_class": "High",
    "num_alerts": 0,
    "rotatable_bonds": 6,
    "decision": "Progress",
    "gi_absorption": "High",
    "log_s": -2.1
  }
]