def sa_qed_benchmark() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
sa_qed = ScoringFunctionSAWrapper(RdkitScoringFunction(descriptor=qed),
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_QED',
objective=sa_qed,
contribution_specification=specification)
def sa_pioglitazone_mpo() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = pioglitazone_mpo()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_pioglitazone',
objective=sa_biased,
contribution_specification=specification)
def sa_isomers_c7h8n2o2() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = isomers_c7h8n2o2()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_isomer',
objective=sa_biased,
contribution_specification=specification)
def sa_median_tadalafil_sildenafil() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = median_tadalafil_sildenafil()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_median2',
objective=sa_biased,
contribution_specification=specification)
def sa_scaffold_hop() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = scaffold_hop()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_scaffold_hop',
objective=sa_biased,
contribution_specification=specification)
def sa_zaleplon_with_other_formula() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = zaleplon_with_other_formula()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_zaleplon',
objective=sa_biased,
contribution_specification=specification)
def sa_sitagliptin_replacement() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = sitagliptin_replacement()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_sitagliptin',
objective=sa_biased,
contribution_specification=specification)
def sa_logp_target(target: float) -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = logP_benchmark(target)
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_logP_target',
objective=sa_biased,
contribution_specification=specification)
def sa_ranolazine() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = start_pop_ranolazine()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_ranolazine',
objective=sa_biased,
contribution_specification=specification)
def sa_hard_osimertinib() -> GoalDirectedBenchmark:
specification = uniform_specification(1, 10, 100)
benchmark_object = hard_osimertinib()
sa_biased = ScoringFunctionSAWrapper(benchmark_object.objective,
SAScoreModifier())
return GoalDirectedBenchmark(name='SA_osimertinib',
objective=sa_biased,
contribution_specification=specification)
