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SI.zip

SI
- ADCY10
  - 114_seed-3995477496_sample-0_264_PHE_338_rot_6_PHE_336_rot_18_LYS_334_rot_16_ARG_176_rot_5
    - 114_seed-3995477496_sample-0_264_PHE_338_rot_6_PHE_336_rot_18_LYS_334_rot_16_ARG_176_rot_5_output.pdb 308.2 kB
    - aminopyrimidines_docked.sdf 52.4 kB
    - representative_1.mol2 1.5 kB
  - Gold_runs
    - adcy10_gold_broad.conf 4.6 kB
    - adcy10_gold_broad_results.sdf 63.0 kB
    - adcy10_gold_focused.conf 4.7 kB
    - adcy10_gold_focused_results.sdf 63.5 kB
  - adcy10_aminopyrimidines_15cmpds.csv 915 Bytes
  - adcy10_aminopyrimidines_15cmpds.sdf 52.7 kB
  - adcy10_model_seed-3995477496_sample-0.pdb 308.1 kB
  - adcy10_results_summary.csv 2.0 MB
  - adcy10_results_summary_ranked.csv 2.1 MB
- FABP4
  - 16_model_fabp4_1aenq_307_THR_60_rot_1_LYS_58_rot_50_SER_53_rot_0_MET_40_rot_8
    - 16_model_fabp4_1aenq_307_THR_60_rot_1_LYS_58_rot_50_SER_53_rot_0_MET_40_rot_8_output.pdb 84.7 kB
    - representative_1.mol2 1.1 kB
    - triazolopyrimidinones_docked.sdf 65.3 kB
  - Gold_runs
    - fabp4_gold_broad.conf 8.2 kB
    - fabp4_gold_broad_results.sdf 77.0 kB
    - fabp4_gold_focused.conf 2.4 kB
    - fabp4_gold_focused_results.sdf 77.0 kB
  - adcy10_aminopyrimidines_15cmpds.csv 915 Bytes
  - fabp4_model_7fvu.pdb 84.6 kB
  - fabp4_results_summary.csv 697.1 kB
  - fabp4_results_summary_ranked.csv 744.1 kB
  - fabp4_triazolopyrimidinones_17cmpds.csv 1.1 kB
  - fabp4_triazolopyrimidinones_17cmpds.sdf 65.5 kB
- PDE10
  - 110_1t9s_pde10_model_595_PHE_719_rot_0_MET_704_rot_27_MET_703_rot_8_ILE_701_rot_1
    - 110_1t9s_pde10_model_595_PHE_719_rot_0_MET_704_rot_27_MET_703_rot_8_ILE_701_rot_1_output.pdb 211.7 kB
    - representative_1.mol2 1.0 kB
    - triazolopyrazines_docked.sdf 267.2 kB
  - Gold_runs
    - pde10_gold_broad.conf 4.3 kB
    - pde10_gold_broad_results.sdf 312.4 kB
    - pde10_gold_focused.conf 2.9 kB
    - pde10_gold_focused_results.sdf 310.6 kB
  - adcy10_aminopyrimidines_15cmpds.csv 915 Bytes
  - pde10_model_hm_1t9s.pdb 424.0 kB
  - pde10_model_hm_1tbf.pdb 423.9 kB
  - pde10_model_hm_1xoz.pdb 424.1 kB
  - pde10_model_hm_2chm.pdb 420.1 kB
  - pde10_model_hm_2h44.pdb 424.1 kB
  - pde10_results_summary.csv 1.4 MB
  - pde10_results_summary_ranked.csv 1.5 MB
  - pde10_triazolopyrazines_59cmpds.csv 4.1 kB
  - pde10_triazolopyrazines_59cmpds.sdf 268.4 kB