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Table 6 Probabilities of interaction between the ligand atom types and protein atom types

From: Setting up a large set of protein-ligand PDB complexes for the development and validation of knowledge-based docking algorithms

Ligand atom types

Protein atom types

 

ACC

NEG

DON

POS

HDX

ALP

ARM

C_l

0.0104

0.0099

0.0080

0.0050

0.0084

0.0201

0.0210

C_r

0.0102

0.0022

0.0052

0.0034

0.0059

0.0233

0.0232

N_+

0.0279

0.0752

0.0047

0.0040

0.0152

0.0048

0.0077

N_d

0.0593

0.0370

0.0072

0.0035

0.0135

0.0071

0.0098

N_a

0.0047

0.0027

0.0216

0.0140

0.0162

0.0204

0.0151

N_r

0.0369

0.0000

0.0008

0.0010

0.0046

0.0168

0.0242

O_a

0.0121

0.0048

0.0272

0.0240

0.0157

0.0137

0.0119

O_-

0.0118

0.0057

0.0286

0.0466

0.086

0.0031

0.0026

O_h

0.0207

0.0561

0.0220

0.0175

0.0149

0.0052

0.0050