The 786 PDB entries used for derivation of ITScore. The labels (a, b, c, and d) refer to the complexes in which one, two, three, and four different ligands were used, respectively. a 11as 12as 1a28 1a2c 1a4w 1a5x 1a61 1a78 1a80 1a82 1a8g 1a8i 1a8r 1a9u 1aax 1ae8 1afe 1afq 1agw 1alw 1amw 1aqb 1aqw 1aqx 1arg 1asu 1au4 1ax0 1ax2 1axr 1aym 1b0o 1b0u 1b16 1b1c 1b3d 1b7y 1b9t 1bb0 1bht 1biw 1bj5 1bji 1bju 1bjv 1bky 1bl5 1bl6 1bm7 1bmk 1bs1 1bso 1bsv 1btn 1bu5 1bv7 1bvy 1bwa 1bwb 1bwc 1bwu 1c23 1c4q 1c4u 1c4v 1c50 1c5o 1c7o 1c80 1c81 1c83 1c88 1c8k 1c8u 1c9h 1ca8 1cet 1cg6 1cgk 1cgz 1chw 1cjw 1ckm 1ckp 1cly 1cpu 1cqf 1cqq 1cyd 1cza 1czi 1d0h 1d1q 1d2a 1d2s 1d5z 1d6s 1d6w 1d7u 1d9i 1db4 1dbt 1dbv 1dek 1dg9 1dgl 1dht 1di8 1diw 1djr 1dkf 1dkp 1dll 1dm2 1dmk 1dnl 1dp2 1dqp 1dv2 1dvj 1dvs 1dvt 1dvu 1dvx 1dvz 1dxr 1dy4 1dz8 1e1x 1e20 1e2i 1e2j 1e3r 1e3v 1e40 1e4i 1e4n 1e56 1e5j 1e6e 1e6r 1e7a 1e7b 1e7f 1e7v 1e8w 1e8z 1e9h 1ecs 1ecv 1egh 1eix 1ek5 1el5 1eqc 1eqy 1ewk 1exa 1ey3 1ez1 1ez9 1f17 1f3a 1f3b 1f3t 1f4e 1f4l 1f5v 1f7k 1f7p 1f8g 1f9d 1fae 1fao 1fbo 1fbw 1fby 1fcx 1fd0 1ffq 1fgi 1fj4 1fjj 1fk8 1fkn 1flm 1fm7 1fmj 1fqa 1fqo 1frz 1fs4 1ftk 1ftq 1fu4 1fv0 1fvt 1fwu 1fxs 1fy7 1g0n 1g0o 1g13 1g2n 1g56 1g5y 1g6n 1g74 1g7f 1g86 1g8i 1g98 1g9q 1g9v 1ga1 1gan 1gbn 1gck 1gfz 1gg2 1gg6 1ghw 1gi8 1gii 1gj7 1gj8 1gjb 1gjd 1gkl 1gm8 1goo 1goy 1gp2 1gsa 1gx8 1gxa 1gz8 1h01 1h06 1h08 1h0s 1h0v 1h1r 1h3n 1h46 1h5u 1h6c 1h78 1h94 1h9z 1ha2 1hdo 1hg4 1hg5 1hi3 1hj6 1hk4 1hlf 1hm2 1hmu 1ho4 1hop 1hox 1hp1 1hqp 1hv6 1hw8 1hzz 1i37 1i7p 1i9h 1ia9 1iah 1iep 1iex 1ig3 1iin 1iiu 1ik4 1ikg 1inf 1iri 1is4 1is6 1iuc 1iwe 1iwh 1ix7 1iz2 1j0d 1j0i 1j16 1j17 1j1g 1j4h 1j6z 1j84 1j8a 1j8v 1jbw 1jc9 1jdt 1jdx 1jep 1jg6 1jil 1jjv 1jkl 1jkx 1jlx 1jmo 1js3 1jsh 1jsv 1jtv 1ju4 1jzs 1k06 1k0y 1k12 1k3l 1k3t 1k5s 1k6x 1k9j 1k9s 1k9t 1ka0 1kak 1kav 1kdk 1kdt 1ke8 1ke9 1ki3 1kj1 1kkp 1kl1 1kly 1km3 1km6 1kn2 1koj 1kpm 1kpv 1kqr 1kqz 1kr0 1kti 1kuj 1kuy 1kv1 1kwc 1kxh 1kz8 1kzk 1l2t 1l3i 1l8g 1lbb 1lbl 1lgt 1lh0 1lhu 1lkd 1llq 1lor 1los 1lot 1lp6 1lti 1lua 1lw5 1lwj 1lwn 1lwo 1lyx 1m0u 1m1d 1m26 1m3u 1m48 1m4d 1m5b 1m5w 1m7q 1m9n 1mai 1me3 1mfi 1mgp 1mj7 1mja 1mjl 1ml3 1ml6 1mly 1mo9 1mp0 1mq5 1mqe 1mrx 1mrz 1ms8 1ms9 1msm 1mtv 1mvt 1mwe 1mxu 1my2 1mzs 1n0u 1n1e 1n1g 1n1t 1n3o 1n5t 1n6b 1n71 1n83 1ndi 1ndj 1ne7 1nep 1ney 1nf0 1nhu 1nl9 1nli 1nm6 1nmd 1nmk 1nny 1no6 1npl 1nq2 1nq5 1nr6 1nt1 1nuq 1nut 1nux 1nvq 1nwl 1nz7 1nzd 1o0s 1o2g 1o3p 1o3w 1o57 1o72 1o94 1o9b 1obh 1oc5 1ofs 1ogx 1oh0 1oiq 1oir 1oit 1oja 1oni 1ony 1onz 1opk 1oss 1oth 1ouk 1ouy 1ove 1ox5 1oyn 1oz0 1p1q 1p2d 1p5e 1p5r 1p60 1p61 1p6x 1p72 1p84 1pa9 1pbq 1pds 1pgt 1ph0 1pj6 1pjc 1pkd 1pme 1pmn 1pmq 1pmv 1pq6 1pwz 1px0 1pxh 1pyn 1pz4 1q3d 1q3w 1q41 1q6m 1q6p 1q9d 1q9m 1qa0 1qb6 1qbn 1qbo 1qcf 1qdc 1qfv 1qhf 1qhi 1qi0 1qi5 1qkj 1qkq 1qkt 1ql9 1qmg 1qnf 1qpc 1qpe 1qpk 1qwn 1qxk 1r0p 1r14 1ra8 1ra9 1rbo 1rc4 1rf7 1rg7 1rx5 1say 1sfc 1swn 1tmk 1tox 1tsl 1uca 1ugx 1uja 1uom 1v39 1vp9 1yef 1zeg 2ans 2arc 2bkj 2chb 2cmk 2dpm 2dub 2gpa 2ki5 2lbd 2man 2pgt 2skc 2sli 2src 2vp3 3cpu 3ert 3mag 3man 3mct 3std 3upj 4dcg 4fiv 6atj 7taa b 1a27 1aoe 1aua 1b4d 1bf3 1bgn 1bhx 1bkw 1boz 1bq1 1c0l 1c14 1c3v 1c5w 1cml 1cnq 1d8a 1del 1dfo 1doh 1dtl 1e1k 1e1y 1e5q 1e6z 1e7y 1eef 1eqa 1esv 1f06 1f0y 1g6o 1g76 1gp6 1gw2 1h16 1h61 1he3 1hnn 1hwi 1i00 1i0z 1i10 1i2c 1i5r 1i7g 1ia1 1ib0 1icq 1ipf 1iut 1ixn 1iyk 1j4r 1ja9 1jdj 1jdv 1je1 1jqi 1k0j 1k4m 1k97 1kbi 1ki6 1lev 1lf9 1lx6 1m67 1m78 1m7y 1mfp 1mrq 1mxh 1n5q 1naa 1nlm 1ocn 1od8 1ofd 1oj4 1p7c 1pq9 1pt8 1pty 1q4s 1qha 1qrr 1r31 1rb3 1rh3 1rx2 1ueh 2ae2 2udp c 1dqa 1n8u 1p9l 1qz6 d 1gth