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Table 4 Optimization results on the GuacaMol benchmark

From: MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES

Benchmark

SMILES LSTM

Graph GA

CReM

MSO

EvoMol

MolFinder

Celecoxib rediscovery

1.000

1.000

1.000

1.000

1.000

1.000

Troglitazone rediscovery

1.000

1.000

1.000

1.000

1.000

1.000

Thiotixene rediscovery

1.000

1.000

1.000

1.000

1.000

1.000

Aripiprazole similarity

1.000

1.000

1.000

1.000

1.000

1.000

Albuterol similarity

1.000

1.000

1.000

1.000

1.000

1.000

Mestranol similarity

1.000

1.000

1.000

1.000

1.000

1.000

C11H24

0.993

0.971

0.966

0.997

1.000

1.000

C9H10N2O2PF2Cl

0.879

0.982

0.940

1.000

1.000

1.000

Median molecules 1

0.438

0.406

0.371

0.437

0.455

0.412

Median molecules 2

0.422

0.432

0.434

0.395

0.417

0.454

Osimertinib MPO

0.907

0.953

0.995

0.966

0.978

0.945

Fexonadine MPO

0.959

0.998

1.000

1.000

1.000

0.999

Ranolazine MPO

0.855

0.920

0.969

0.931

1.000

0.947

Perindopril MPO

0.808

0.792

0.815

0.834

0.884

0.816

Amlodipine MPO

0.894

0.894

0.902

0.900

0.906

0.924

Sitagliptin MPO

0.545

0.891

0.763

0.868

0.966

0.948

Zaleplon MPO

0.669

0.754

0.770

0.764

0.810

0.695

Valsartan SMARTS

0.978

0.990

0.994

0.994

1.000

0.999

deco hop

0.996

1.000

1.000

1.000

1.000

1.000

scaffold hop

0.998

1.000

1.000

1.000

1.000

0.948