Table 4 AAHPRR.15model phase screening results (PDB ID: 4EY7).

From: Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay

Structure

Compound name

Num Sites Matched

Matched Ligand Sites

Align Score

Fitness

Pred Activity(1)

Vector Score

Volume Score

7a

4

A(6) A(-) H(10) P(13) R(-) R(17)

1.070

0.797

5.226

0.534

0.193

7b

4

A(4) A(5) H(-) P(-) R(14) R(16)

1.156

0.864

5.360

0.608

0.232

7c

4

A(2) A(-) H(-) P(12) R(15) R(14)

1.104

0.801

5.468

0.445

0.304

7d

4

A(4) A(2) H(7) P(-) R(12) R(-)

1.100

0.774

5.484

0.568

0.151

7e

4

A(3) A(4) H(-) P(-) R(16) R(18)

1.443

0.749

5.500

0.649

0.240

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7 f

4

A(4) A(1) H(-) P(-) R(15) R(13)

1.563

0.560

5.456

0.544

0.227

7 g

4

A(1) A(-) H(12) P(15) R(-) R(17)

1.083

0.940

5.488

0.695

0.181

7 h

4

A(5) A(3) H(-) P(17) R(-) R(20)

0.881

0.989

5.353

0.637

0.184

7i

4

A(-) A(9) H(-) P(19) R(23) R(20)

1.147

1.023

5.419

0.760

0.234

7j

4

A(4) A(5) H(-) P(-) R(15) R(18)

1.137

1.074

5.464

0.777

0.262

7k

4

A(6) A(3) H(-) P(-) R(19) R(15)

0.872

1.025

5.078

0.580

0.272

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7 l

4

A(2) A(4) H(-) P(-) R(17) R(20)

1.287

0.799

5.239

0.636

0.213

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7 m

4

A(4) A(-) H(-) P(13) R(14) R(18)

1.146

0.945

5.374

0.639

0.276

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7n

4

A(3) A(-) H(-) P(13) R(15) R(19)

1.092

0.989

5.365

0.644

0.286

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7o

6

A(3) A(6) H(11) P(16) R(20) R(19)

1.304

0.813

5.319

0.653

0.246

7p

4

A(1) A(4) H(-) P(-) R(17) R(19)

0.884

1.017

5.369

0.598

0.253

7q

4

A(1) A(-) H(-) P(12) R(15) R(14)

1.274

0.594

5.473

0.357

0.278

7r

4

A(3) A(1) H(-) P(11) R(-) R(12)

0.895

1.069

5.425

0.693

0.215

7 s

4

A(3) A(1) H(-) P(11) R(-) R(13)

0.906

1.061

5.457

0.677

0.229

7n

4

A(2) A(3) H(-) P(-) R(13) R(16)

1.123

0.880

5.470

0.634

0.204

7t

5

A(3) A(2) H(-) P(12) R(15) R(14)

1.388

0.877

5.379

0.690

0.319

7 u

5

A(4) A(2) H(8) P(10) R(14) R(-)

1.529

0.571

5.438

0.652

0.152

7 v

4

A(6) A(2) H(-) P(-) R(15) R(13)

1.118

1.014

5.268

0.736

0.232

7w

5

A(1) A(4) H(-) P(12) R(15) R(13)

1.532

0.752

5.372

0.711

0.276

7 x

4

A(1) A(-) H(11) P(12) R(-) R(13)

1.243

0.917

5.265

0.757

0.185

7 y

5

A(4) A(1) H(-) P(11) R(14) R(12)

1.727

0.341

5.470

0.501

0.215

7z

5

A(-) A(3) H(14) P(19) R(23) R(21)

1.558

0.681

4.920

0.712

0.223

5a

4

A(2) A(-) H(-) P(8) R(9) R(13)

1.207

1.134

5.590

0.828

0.311

5b

4

A(2) A(-) H(-) P(8) R(10) R(11)

1.305

1.102

6.120

0.893

0.268

5c

4

A(2) A(-) H(-) P(7) R(9) R(8)

1.368

1.121

5.809

0.918

0.299

6a

4

A(3) A(-) H(-) P(9) R(13) R(12)

0.994

1.323

5.731

0.810

0.403

6b

4

A(3) A(-) H(-) P(9) R(13) R(14)

0.559

1.244

5.558

0.633

0.302

6c

4

A(3) A(-) H(-) P(8) R(10) R(9)

1.330

1.175

5.594

0.923

0.326

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