| { |
| "default_seeds": [ |
| 42, |
| 123, |
| 456 |
| ], |
| "num_candidates_per_seed": 100, |
| "num_batches": 1, |
| "num_steps": 1500, |
| "warmup_steps": 100, |
| "guidance_strength_beta": 5.0, |
| "top_k": 50, |
| "temperature": 1.0, |
| "position_sampling": "weighted", |
| "use_acceptance": false, |
| "fix_termini": "cooh", |
| "fast_scoring": true, |
| "weights": { |
| "synthetic_accessibility": 4.0, |
| "chemotype_closeness": 2.0, |
| "connectivity": 4.0 |
| }, |
| "weights_positional": [ |
| 4.0, |
| 2.0, |
| 4.0 |
| ], |
| "targets": { |
| "EGFR-VHL": { |
| "protac_module": "ErlotinibVHL", |
| "warhead": "gefitinib-piperazine (MS39)", |
| "e3": "VH032" |
| }, |
| "BRD9-VHL": { |
| "protac_module": "BRD9VHL", |
| "warhead": "BI-7273-piperazine", |
| "e3": "VH032" |
| }, |
| "CDK6-CRBN": { |
| "protac_module": "CDK6CRBN", |
| "warhead": "palbociclib-piperazine", |
| "e3": "pomalidomide" |
| } |
| } |
| } |
|
|
