Code of the selected molecules

Δ G bind

Δ G coulomb

Δ G covcovalent

Δ G H-bond

Δ G lipo

Δ G packing

Δ G solvGB

Δ G vdW

Z1890693512

−64.031

−19.105

6.796

−1.668

−20.610

−0.506

22.710

−51.649

Z2121011596

−66.083

−29.670

5.501

−2.618

−27.380

−1.207

39.058

−49.767

Z1683225090

−80.346

−14.367

6.374

−1.072

−29.387

−0.626

26.056

−67.323

PV-000185178177

−61.825

−4.454

11.882

−2.264

−30.651

−0.131

21.515

−57.722

PV-002342843731

−74.626

15.358

13.702

−2.145

−34.099

−0.238

−17.971

−49.232

PV-000250468827

−48.110

−27.027

14.730

−1.578

−27.002

−0.028

34.147

−41.352

Z1684534882

−75.065

−17.252

10.419

−1.068

−28.439

−0.589

22.146

−60.282

PV-002558797812

−61.486

−21.019

7.806

−1.643

−17.900

−0.018

31.151

−59.863

PV-001434258746

−73.056

−24.383

4.362

−1.692

−25.925

−1.215

31.476

−55.680

PV-002089512142

−73.521

−29.286

5.833

−3.239

−26.168

−0.221

41.002

−61.442

PV-002569833477

−94.520

−19.812

8.545

−2.215

−35.537

−0.073

24.636

−70.064

PV-002215946839

−77.154

−27.443

16.497

−2.346

−35.972

−0.850

28.988

−56.027

PV-002201035475

−73.065

−17.419

5.453

−2.382

−31.058

−0.435

33.126

−60.351

PV-002109864487

−57.071

−2.532

17.349

−2.059

−27.254

−0.599

12.194

−54.171

PV-002273233325

−60.892

−22.389

21.837

−1.745

−34.165

−0.869

21.375

−44.935

PV-002427431755

−68.082

−22.639

13.202

−2.363

−25.698

−0.713

28.078

−57.949

Z1694049401

−58.115

−21.128

4.240

−2.852

−18.037

−0.769

34.983

−54.551

PV-001946374534

−74.393

−20.681

11.155

−2.037

−32.117

−1.932

29.550

−58.333

Z1683053210

−70.718

−13.407

11.306

−1.186

−28.349

−1.654

25.542

−62.969

Z2150792351

−70.989

−17.451

9.348

−2.162

−31.546

−0.506

32.147

−60.818

Reference molecule

−79.851

−20.755

2.834

−1.855

−21.190

−0.329

24.626

−63.185