XP DOCKING

SP DOCKING

HTVS DOCKING

Code of the selected molecules

GLIDE ENERGY

GLIDE EMODEL

DOCKING SCORE

GLIDE ENERGY

GLIDE EMODEL

DOCKING SCORE

GLIDE ENERGY

GLIDE EMODEL

DOCKING SCORE

Z1890693512

−53.121

−79.763

−12.861

−53.366

−83.231

−10.616

−39.288

−49.569

−7.941

Z2121011596

−58.151

−86.538

−12.840

−52.043

−81.762

−6.906

−51.617

−77.168

−8.035

Z1683225090

−64.298

−103.137

−12.433

−64.844

−110.359

−12.115

67.242

−111.186

−11.339

PV-000185178177

−57.644

−69.817

−12.371

−57.705

−89.764

−10.861

−51.375

−79.966

−8.592

PV-002342843731

−63.185

−83.969

−12.329

−59.201

−99.536

−10.225

−33.959

43.623

−8.925

PV-000250468827

−54.193

−71.666

−12.107

−50.948

−75.131

−10.153

−37.792

−43.805

−8.734

Z1684534882

−63.578

−99.410

−11.819

−61.623

−99.217

−11.478

−36.743

−44.636

−8.603

PV-002558797812

−60.576

−86.861

−11.751

−56.230

−82.206

−8.574

−43.561

−59.921

−8.688

PV-001434258746

−61.101

−90.189

−11.658

−59.853

−92.134

−10.332

−53.774

−79.920

−9.848

PV-002089512142

−62.392

−93.748

−11.583

−51.203

−72.937

−8.309

−51.155

−75.676

−9.663

PV-002569833477

−72.930

−118.200

−13.244

−71.405

−127.462

−12.340

−53.947

79.698

−9.003

PV-002215946839

−65.001

−100.234

−13.146

−66.509

−110.293

−11.323

−61.093

−99.204

−11.020

PV-002201035475

−62.517

−101.253

−12.608

−60.098

−96.858

−10.112

−60.830

−95.374

−9.365

PV-002109864487

−59.216

−85.612

−12.563

−58.314

−91.135

−11.565

−54.752

−82.895

−9.318

PV-002273233325

−65.498

−102.751

−12.552

−65.641

−99.792

−11.689

−51.223

−75.193

−8.708

PV-002427431755

−63.541

−100.593

−12.477

−59.908

−96.100

−10.085

−61.221

−98.663

−10.616

Z1694049401

−55.968

−96.550

−12.402

−61.514

−95.298

−10.186

−56.911

−84.543

−9.115

PV-001946374534

−66.301

−100.558

−12.299

−61.426

−88.396

−10.764

−53.904

−79.556

−10.549

Z1683053210

−55.537

−85.113

−12.096

−57.437

−85.511

−11.977

−44.470

−63.286

−10.419

Z2150792351

−67.718

−97.576

−11.969

−64.079

−100.724

−10.809

−56.062

−86.036

−10.231

Reference molecule

−74.301

−135.427

−14.359

−74.179

−136.033

−14.053

−70.627

−129.068

−13.542