Table 2 Performance of the tested ligand-centric methods averaged over query molecules sorted by descending avMCC value.

From: Predicting the Reliability of Drug-target Interaction Predictions with Maximum Coverage of Target Space

Method

avNPT

avACC

avPR

avRC

avMCC

Morgan_hashed_bv_2_2048

11.7

0.996

0.348

0.423

0.339

Morgan_hashed_bv_2_512

11.7

0.996

0.345

0.421

0.337

Morgan_hashed_bv_2_1024

11.6

0.996

0.345

0.42

0.336

Morgan_bv_2_2048

11.7

0.996

0.342

0.424

0.335

Morgan_hashed_bv_3_512

11.5

0.996

0.346

0.416

0.334

Morgan_hashed_bv_3_1024

11.7

0.996

0.344

0.417

0.334

FeatMorgan_bv_3_512

11.6

0.996

0.347

0.416

0.332

Morgan_bv_2_1024

11.6

0.996

0.341

0.42

0.332

FeatMorgan_bv_3_2048

11.6

0.996

0.345

0.416

0.332

Morgan_hashed_bv_3_2048

11.7

0.996

0.342

0.414

0.332

FeatMorgan_bv_2_2048

11.7

0.996

0.345

0.418

0.331

FeatMorgan_bv_3_1024

11.6

0.996

0.346

0.415

0.331

Morgan_bv_2_512

11.7

0.996

0.341

0.415

0.331

Morgan_bv_3_2048

11.5

0.996

0.343

0.413

0.331

Morgan_bv_3_512

11.5

0.996

0.34

0.412

0.329

FeatMorgan_bv_2_1024

11.7

0.996

0.343

0.414

0.329

Morgan_bv_3_1024

11.5

0.996

0.34

0.41

0.328

FeatMorgan_bv_2_512

11.8

0.996

0.342

0.415

0.328

RDKit_2_7_2048_2

11.8

0.996

0.34

0.4

0.323

RDKit_2_7_1024_1

11.7

0.996

0.336

0.396

0.319

RDKit_2_7_2048_3

11.9

0.996

0.333

0.395

0.318

RDKit_2_7_1024_2

11.5

0.996

0.331

0.392

0.316

MACCS keys

11.4

0.996

0.311

0.384

0.305

  1. Each method is named after the employed fingerprint, as the remaining components are common to all methods.
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