Table 2 Coverage of labeled structures, number of predicted affinities for unlabeled structures, as well as specificity, precision, and accuracy for HPC-based prediction of binding affinity as recovered from SDPs computed using our algorithm (with λ=6 and δ=16). Sensitivity is equal to 1 in all cases

ABT-869

86 %

557

0.922

0.633

0.931

AMG-706

83 %

558

0.928

0.707

0.938

AST-487

65 %

426

0.661

0.806

0.859

AZD-1152HQPA

85 %

568

0.914

0.668

0.927

BIRB-796

67 %

391

0.766

0.653

0.838

BMS-387032/SNS-032

96 %

670

0.984

0.959

0.988

CHIR-258/TKI-258

81 %

420

0.947

0.861

0.960

CHIR-265/RAF265

87 %

473

0.960

0.801

0.966

CI-1033

77 %

475

0.882

0.710

0.909

CP-690550

96 %

629

0.989

0.736

0.989

CP-724714

99 %

684

0.999

0.982

0.999

Dasatinib

83 %

500

0.897

0.837

0.933

EKB-569

70 %

474

0.876

0.688

0.902

Erlotinib

80 %

532

0.902

0.693

0.920

Flavopiridol

80 %

515

0.844

0.754

0.895

GW-2580

99 %

677

1.000

1.000

1.000

GW-786034

79 %

485

0.920

0.737

0.934

Gefitinib

81 %

470

0.906

0.561

0.916

Imatinib

86 %

587

0.936

0.590

0.941

JNJ-7706621

59 %

356

0.580

0.704

0.790

LY-333531

83 %

413

0.912

0.652

0.924

Lapatinib

99 %

684

0.999

0.982

0.999

MLN-518

94 %

659

0.989

0.808

0.989

MLN-8054

87 %

493

0.948

0.766

0.956

PI-103

99 %

654

0.999

0.988

0.999

PKC-412

54 %

217

0.621

0.687

0.793

PTK-787

97 %

664

0.999

0.974

0.999

Roscovitine/CYC202

98 %

650

1.000

1.000

1.000

SB-202190

84 %

500

0.929

0.815

0.946

SB-203580

69 %

349

0.792

0.641

0.849

SB-431542

100 %

670

1.000

1.000

1.000

SU-14813

71 %

343

0.761

0.667

0.838

Sorafenib

70 %

509

0.919

0.801

0.939

Staurosporine

91 %

646

0.681

0.956

0.959

Sunitinib

61 %

343

0.652

0.654

0.790

VX-680/MK-0457

78 %

410

0.844

0.767

0.897

VX-745

85 %

583

0.912

0.680

0.926

ZD-6474

87 %

511

0.939

0.823

0.952

average

83 %

520

0.887

0.783

0.929