Structure-based approach 1. PDB-ID 2. Native ligand rank using the top-ranked predicted pocket (library size: 12158) 3. Native ligand rank using the best of top 5 pockets (library size: 12158) ---------------------------------------------------------------------------------------------------- 101m_ 4 4 10gsA 6792 42 1a00A 2 2 1a05A 460 460 1a07A 3787 2208 1a0fA 84 84 1a27_ 59 59 1a2b_ 703 703 1a2f_ 1 1 1a30A 467 168 1a4h_ 5708 5708 1a4iA 703 34 1a53_ 3518 3518 1a5bA 3232 3232 1a5sB 30 30 1a5v_ 9398 9852 1a7vA 12059 7618 1a80_ 1606 24 1a9eA 1 13 1ae1A 58 58 1af2A 7038 10653 1af7_ 1 1 1afa1 1439 5295 1afqC 817 20 1ag9A 958 311 1aj7H 7431 375 1akeA 79 79 1akq_ 632 127 1alwA 3467 1764 1apxA 3 3 1aq1_ 315 315 1aq7_ 1513 1513 1aqyA 106 106 1arm_ 4037 4037 1arp_ 3 3 1atlA 5173 98 1auxA 9794 92 1awqA 542 542 1ax0_ 44 411 1ayaA 3543 206 1b02A 1698 1212 1b0b_ 3 3 1b11A 4 1240 1b1cA 576 450 1b30A 374 374 1b42_ 630 630 1b4pA 43 7607 1b55A 1151 1151 1b57A 7248 7248 1b5dA 2026 38 1b62A 1 1 1b7vA 1 1 1b7yA 77 77 1ba0_ 11 11 1bdb_ 28 28 1be9A 708 356 1bgp_ 1 1 1bh3_ 2080 4010 1bh5A 5960 1812 1bh6A 6272 5350 1birA 5814 157 1bj0_ 6665 5324 1bk0_ 2559 2559 1bm7A 537 537 1bob_ 30 10332 1bs4A 7802 6144 1btn_ 5001 3460 1bxoA 3712 3712 1bykA 3782 2805 1bzsA 9393 10801 1c1hA 10283 11030 1c22A 87 87 1c2rA 12060 1 1c3bA 7617 7617 1c3jA 3327 126 1c3vB 10059 7144 1c5cL 9895 5242 1c9kB 226 226 1c9wA 1714 1714 1cbf_ 2371 2 1ccr_ 12029 2 1cdoA 2 2 1cetA 5568 5568 1cf2O 51 51 1cfvH 3770 3770 1ckmA 1 1 1cluA 9638 83 1cnqA 1168 236 1cp3A 5635 4988 1cpq_ 11852 11852 1cqsA 4796 4796 1cr1A 1951 969 1ctj_ 3 3 1ctr_ 8346 4202 1cv8_ 936 936 1cx4A 4413 31 1cxyA 1 1 1cyo_ 1 3 1cziE 58 58 1d01D 8255 18 1d0lA 10091 10091 1d1jC 4835 4835 1d2eA 52 1 1d2nA 1371 1371 1d2uA 12099 12099 1d4oA 137 5724 1d4wA 6182 6300 1d5cA 311 311 1d5mB 1329 1329 1d6eA 208 983 1d6sA 673 673 1d8uA 1 1 1dbp_ 1162 1162 1dbvO 36 36 1ddrA 880 778 1dekA 135 135 1df8A 4169 4169 1dhs_ 3350 17 1diiC 2 2 1djrD 2954 1 1dkfB 9109 9109 1dkuA 1427 162 1dl5A 1 1 1dlvA 9597 9942 1dorA 5471 5471 1dqxA 2661 2661 1ds7A 1 1 1dt1A 2 2 1duc_ 7324 8566 1dud_ 6912 9918 1duvG 2961 2961 1dveA 9369 1 1dvjA 1993 1993 1dw0A 1 2 1dxpA 117 203 1dxy_ 5330 62 1dztB 7557 7557 1e0sA 179 179 1e19A 4091 4091 1e20A 340 23 1e29A 1 1 1e2iA 7466 10119 1e6iA 3240 7810 1e9lA 116 116 1ebfA 1870 31 1eemA 2950 20 1efzA 7197 7197 1eirA 9668 8413 1eixA 2731 2731 1ej1A 113 5803 1ejbA 9902 10452 1ek5A 2424 28 1eljA 917 917 1elrA 5828 4571 1eluB 3 3 1elwA 1892 4167 1eobB 1 144 1epvA 8836 9140 1eqmA 1834 6029 1ev4A 121 121 1ewlA 97 97 1ewyA 1 1 1ex7A 43 13 1exbA 1634 41 1ez4A 29 29 1ezfA 10353 10353 1f06A 3491 55 1f0yA 79 79 1f1vA 1 1 1f3tA 7350 7350 1f4tA 4 4 1f5vA 8428 1 1f6bA 427 427 1f73A 1070 1070 1f8bA 129 129 1f8fA 2 2 1fbl_ 9373 9373 1fchA 917 917 1fdk_ 6741 4102 1fdr_ 558 7 1fhvA 4141 4141 1fipA 8616 2712 1fjmA 10534 5967 1fl2A 118 118 1flmA 2960 1246 1fnnA 35 35 1foaA 62 62 1fr8A 101 101 1frwA 562 371 1fw1A 14 14 1fwyA 270 270 1fxuA 807 807 1fy6A 1286 1286 1fydA 7 7 1g0hA 2953 492 1g2nA 5244 5244 1g3uA 568 353 1g41A 1 1 1g4pA 8293 8293 1g5tA 876 27 1g60A 5783 550 1g6hA 1129 16 1g6kA 25 36 1g8iB 2337 8185 1g8oA 147 147 1g99A 1 1 1ga1A 509 509 1gca_ 733 733 1gckA 4 4 1gcvB 1 1 1gczC 8658 8658 1gicA 553 186 1gkzA 2 2 1gmpA 30 30 1gmyC 45 45 1goyA 1522 72 1gqtD 909 710 1gs4A 2688 2688 1gtkA 8109 8109 1gufB 21 21 1gvfA 8967 8967 1gw9A 3165 3165 1gwjA 1779 1779 1gwqA 7710 7710 1gwxA 9267 9267 1gxwA 21 21 1gyeB 1558 1558 1gz1A 6035 6035 1gzfA 2029 1 1gztA 9484 9484 1h0aA 4994 4994 1h0rA 4736 5156 1h10A 4051 899 1h2jA 6137 6137 1h2sA 8923 2244 1h32B 1 1 1h47A 20 75 1h4hA 10406 101 1h6aA 5281 50 1h7fB 30 30 1h7lA 640 640 1h97A 1 1 1hbg_ 4 4 1hbiA 1 1 1hgxA 132 132 1hjfA 1 1 1hkuA 5565 2 1hlb_ 1 1 1hnl_ 6135 3278 1htwA 51 51 1huvA 1596 1596 1hw5A 10586 10476 1hxdA 610 610 1hyeA 55 55 1i0zB 30 30 1i1dA 4039 901 1i1nA 1 1 1i2lA 7 7 1i36A 154 154 1i44A 328 328 1i52A 204 204 1i58A 88 88 1i7yA 8 8 1i7yB 8 12051 1i8tA 130 130 1i9gA 1 1 1i9zA 270 4608 1ia9A 375 375 1ib6A 27 27 1iciA 24 16 1id0A 103 103 1idrA 1 1 1ie8A 2614 2614 1ig1A 1242 1242 1iimA 574 5065 1iktA 5930 5930 1in4A 1044 117 1ithA 4 4 1ituA 7361 7361 1iw0A 56 1 1ixoC 5866 5866 1iyhA 14 14 1iz2A 525 4023 1j1bA 363 363 1j1sA 152 152 1j2zA 4171 4210 1j3rA 794 794 1j4rA 8213 8213 1j54A 791 133 1j5pA 35 35 1j77A 1 1 1jcmP 1229 1229 1jcnA 903 903 1jj7A 3835 38 1jjvA 308 308 1jkjA 94 94 1jlvA 3230 14 1jm6A 542 542 1jp4A 874 874 1jpnA 266 266 1jq3A 17 17 1jr8A 224 224 1jt1A 3617 3617 1jt2A 7736 7736 1jtkA 10603 10834 1juvA 56 56 1jwbB 27 27 1jwtA 1000 1000 1jwyB 151 151 1jx6A 1449 1449 1jxzC 9825 9825 1k0aA 1 1 1k12A 590 2669 1k6xA 28 28 1k9yA 1306 1306 1kbjA 1448 1448 1kh2A 37 37 1khhA 1 1 1khtB 70 26 1kijA 1372 1372 1kj1A 6991 204 1ko5A 284 1138 1kq3A 10915 383 1kq9A 932 932 1kr0A 893 893 1kr7A 11086 4 1krhA 11140 1 1kt8A 4 4 1ktcA 223 223 1kvkA 6 6 1kw1A 144 144 1kwsA 159 159 1ky2A 739 739 1kznA 9325 9325 1l1eA 607 607 1l2tA 2009 28 1l4uA 112 190 1l7kA 1148 928 1l9kA 8 8 1lbt_ 405 405 1lc3A 2733 291 1lc8A 4 4 1leeA 460 460 1lfkA 1 1 1lhwA 5371 4867 1lk7A 5638 4908 1lkeA 4560 1794 1ll2A 744 6823 1lnxA 5518 1621 1lo7A 8383 1485 1lopA 111 111 1lqaA 2005 2005 1lsp_ 735 1946 1lt8A 4818 4818 1ltzA 3307 3307 1luaA 59 59 1lvmA 23 23 1m1bA 8525 8525 1m2tB 1526 2591 1m3uA 1758 1758 1m4dB 3522 3764 1m5bA 10776 10776 1m7hA 65 65 1m7qA 330 330 1mb4A 2970 49 1mkyA 10 9187 1moq_ 286 286 1mrh_ 421 333 1mt6A 10272 10868 1muqA 9741 2079 1mvsA 4075 5323 1mwmA 6148 11 1mxiA 1 5451 1mzeA 16 16 1mzjA 1006 37 1mzvA 24 24 1n06A 10200 47 1n1dA 432 432 1n2hA 137 137 1n2sA 28 28 1n40A 4 4 1n46A 8446 8446 1n5qA 8533 8533 1n71A 3736 15 1n7hA 124 145 1n97A 2 2 1n9lA 9640 1 1nbuA 6646 5951 1nc1A 179 179 1nf8A 4894 6155 1nfzA 2215 2215 1njfA 252 252 1njsA 1315 5783 1nnfA 6691 6691 1nox_ 1 1 1nq7A 2843 2843 1nr5A 3430 3 1nrjB 6482 1 1nu2A 2413 10 1nupA 603 603 1nvtA 1799 57 1nw3A 1 1 1nw4A 1515 674 1nx8A 1 1 1ny5A 1 1 1nytB 59 59 1nywA 10675 10675 1o03A 5489 907 1o4tA 2783 2783 1o51A 310 166 1o57A 5744 1518 1o5oA 1156 16 1o69B 4 4 1o6zA 27 27 1o94C 215 23 1o97D 21 6 1o9dA 2408 4654 1obdA 19 19 1obxA 6278 144 1ocuA 5454 1570 1od6A 1318 2811 1odiA 1602 1602 1odzA 501 501 1oe0A 628 628 1oe7A 672 68 1ofuA 2865 212 1ofzA 1338 1338 1og1A 41 41 1ogqA 3772 1523 1ohbA 131 131 1oheA 654 654 1oi6A 7310 7310 1oiiA 1 1 1oj6A 1 1 1oj7A 9033 1 1ok7B 103 103 1olsA 11 11 1omzA 42 42 1onxA 2257 2257 1or4A 4 4 1oreA 28 101 1otwA 138 9361 1ow4A 10065 10065 1oxmA 1322 7206 1oxnE 7447 7447 1oxuA 22 22 1oynA 8920 9063 1ozpA 1 1 1p9pA 1112 7 1pa9A 10314 10314 1pieA 2554 83 1pinA 9531 10151 1pq6A 4838 4838 1pr9A 60 60 1ps6A 2898 2898 1pujA 218 6047 1pvyA 691 691 1px0A 4153 5668 1pyoB 27 27 1pz0A 1192 1192 1pzmB 202 128 1pzpA 7796 7252 1q0qA 22 22 1q3eA 7954 157 1q3hA 1938 192 1q3pA 709 709 1q5hA 8559 6 1q7bA 41 35 1q7lC 4793 4793 1q8yA 495 495 1q91A 1033 6352 1qa7A 24 24 1qh5A 5872 5872 1qj8A 2747 842 1qk3A 232 12 1qr0A 11017 146 1qz6A 11784 7210 1qzzA 1 1 1r31A 9568 9568 1r4sA 2344 11619 1r4wA 682 4774 1r66A 616 133 1rhcA 6449 7624 1ri3A 1 1 1rjdA 1 1 1rjnB 3307 10461 1rjwA 10712 1393 1rkpA 6278 272 1rkxA 3682 27 1rmtA 10 10 1rp0A 741 741 1rtxA 1 1 1rxeA 1987 5662 1ryoA 4502 4502 1rzyA 2862 2862 1s1dA 9296 9296 1s2gA 17 64 1s3zA 1544 54 1s4mA 3623 9944 1s68A 7283 3 1s7lA 2218 117 1s9pA 2664 2664 1sd1A 904 904 1si6X 12113 12113 1siqA 11233 1 1sjaA 4426 4426 1sjwA 10272 9437 1sl9A 11962 12042 1so0A 1148 928 1sozA 13 7515 1suwA 1 2953 1sz2B 1070 9 1sz3A 1018 1018 1t0iA 1 263 1t2wA 15 15 1t32A 1676 1676 1t47A 10754 10754 1t4gA 417 417 1t67A 7512 7512 1t8tA 3 86 1t9mA 678 1 1ta8A 524 524 1tgvA 663 103 1th8A 8577 2 1tj5A 1851 1851 1tkgA 2549 11321 1tkkA 2780 2780 1tl9A 4952 7092 1tmkA 431 253 1touA 5854 5854 1tqmA 385 385 1tr7A 3019 4649 1tugB 132 133 1twqA 1983 1423 1twwA 6336 6336 1txzA 1380 1380 1tzcA 338 338 1tzfA 292 292 1u1iA 36 36 1u26A 10079 10079 1u27A 537 537 1u3aA 5269 5430 1u3fA 118 101 1u55A 12117 12086 1u7wA 563 1170 1uayA 10 9 1uj2A 886 886 1uk4A 593 593 1ukwA 11233 1 1ulwA 1 1 1umkA 165 1 1un7A 36 1174 1up3A 5951 4025 1uprA 1135 1135 1ur1A 415 415 1urdA 1253 1253 1urvA 1 1 1uscA 3174 1 1usqA 2284 5109 1uu1A 4 4 1uu4A 11204 227 1uumA 724 1688 1uuxA 12152 12148 1uvyA 1 1 1uw1A 9109 43 1uwcA 7360 5644 1ux8A 3 3 1v2bA 7845 2825 1v2xA 14 6713 1v35B 28 28 1v3tA 96 96 1v47A 4906 799 1v4bA 204 3 1v7cA 3 3 1v8mA 32 12 1v9yA 12061 12061 1va5A 4277 5266 1vc8A 8932 74 1vhbA 3 3 1vhwA 348 45 1vjpA 36 36 1vp6A 9536 965 1vq2A 6517 1470 1vyqA 156 156 1w1a1 376 376 1w1gA 5590 1429 1w29A 10280 11642 1w55A 150 150 1w6mA 145 126 1w77A 358 358 1w8gA 1462 2559 1w8sA 413 413 1w9uA 8078 6395 1wa0X 11007 337 1wa5A 151 151 1wbiA 2351 2351 1wk8B 4050 4050 1wk9A 5834 1625 1wkrA 6 6 1wmaA 6400 6400 1wn6A 10871 10140 1wngA 7785 2 1wooA 1 1 1woqA 104 104 1wp4A 55 55 1wq3A 875 875 1wqwA 1 1 1wu5A 1311 1311 1wuqA 10757 850 1wwzA 2115 88 1wziA 814 814 1wznA 640 640 1x07A 6400 11520 1x14B 7674 21 1x1vB 6392 1284 1x2tB 6570 6570 1x3kA 1 1 1x46A 1 1 1x8bA 517 517 1x8dA 10626 10626 1x8iA 10778 12019 1x92A 2105 443 1xagA 6153 9 1xbbA 393 393 1xddA 4697 4697 1xdnA 29 98 1xfgA 3113 113 1xg3C 3068 3068 1xhcA 175 175 1xhlB 58 58 1xmrA 221 460 1xmsA 92 92 1xq6A 57 57 1xqaB 10041 9068 1xqpA 2472 8586 1xs1A 1 1 1xseA 58 58 1xuuA 3828 3828 1xvtA 10173 1 1xwsA 1578 1578 1y10A 2937 7174 1y13A 8872 8872 1y1pA 265 265 1y28A 11702 11900 1y30A 3226 286 1y3dI 4982 4982 1y63A 599 599 1y65A 883 883 1y7pA 1525 1525 1y81A 83 232 1yclA 1227 7815 1yfwA 7485 7485 1yjqA 966 116 1yk3D 3083 3083 1yliA 9980 9980 1ym2A 152 152 1ymtA 6261 6261 1ynqB 1547 3 1yoeA 3470 5175 1yreA 1850 4788 1yrxA 470 601 1yunA 1011 7464 1z2iA 1 1 1z2nX 1 1 1z4rA 6225 11 1z57A 5157 5157 1z83A 1104 177 1z84A 9435 314 1zajA 32 32 1zg3A 2 2 1zq9B 1 1 1zuiA 1900 2757 1zxmA 1 1 1zy5A 2357 2357 1zz1A 4419 3067 1zzmA 5379 7263 256bA 1 1 2a14A 625 625 2a19C 2687 2687 2a1uA 99 211 2a1uB 72 72 2a1xA 1 1 2a1yA 1015 1015 2a25A 5738 5738 2aacA 2232 2232 2af4C 7528 7528 2afuA 2384 1072 2ag5A 103 103 2ahgA 829 580 2aiaA 3175 3175 2airA 5184 5184 2ajpA 9881 902 2al7A 231 231 2aq8A 1 1 2artA 24 24 2atzA 9222 197 2avdA 1112 1112 2awnA 22 22 2awuB 2023 5992 2azwA 6123 6718 2b0cA 3347 3347 2b13A 1546 4783 2b3bA 250 250 2b3dA 72 3 2b3pA 6399 6399 2b5vA 21 21 2b8wA 315 315 2b9eA 633 633 2bejA 112 112 2besA 7045 85 2bgiA 469 1 2bj7A 8251 8251 2bk9A 1 1 2bkaA 58 58 2bkxA 1210 1210 2bleA 2018 2018 2blfB 3 2 2bmdA 2185 108 2bneA 2726 2984 2bsyA 9214 8763 2bt9A 4988 1359 2bvdA 996 996 2bynC 1526 7041 2bzgA 5516 5516 2bzzA 210 120 2c0cA 43 43 2c2aA 2 2 2c3qA 3 3 2c43A 11360 11360 2c47A 261 261 2c4iA 6311 6074 2c53A 5849 345 2c5sA 9095 9095 2c6dA 153 153 2c6zA 410 410 2c8sA 1 1 2c96A 99 99 2cbzA 7396 148 2ccgA 34 162 2ccyA 11605 11605 2cdaA 21 21 2cdzA 223 223 2ce0A 1 1 2ce9A 3244 3244 2cexB 7338 7338 2cfiA 12044 12044 2chgA 601 601 2ci9A 7557 4295 2cirA 7631 390 2cjpA 4705 4705 2cl1A 2947 2947 2clqA 518 518 2cnxA 386 386 2culA 6 6 2cvjA 462 462 2cwfA 1 1 2cy2A 3440 168 2czzX 98 98 2d0qB 8150 8150 2d0sA 2 2 2d1eA 11912 11912 2d36A 3256 18 2d4qA 5783 5783 2daaA 601 601 2dbpA 6046 9544 2dbyA 46 46 2ddfA 3044 3044 2df8A 79 79 2dknA 28 28 2dvuA 6045 6045 2ewsA 545 545 2ex4A 635 635 2f17A 559 559 2f1cX 875 875 2f2uA 2215 2215 2f5tX 191 6259 2f6rA 164 48 2f9wA 3337 3926 2fal_ 4 4 2faqA 11300 3130 2fctA 10730 11614 2fdjA 45 45 2ffcA 1512 1512 2fh5B 3758 543 2flsA 71 71 2fnuA 119 119 2fp2B 7117 4779 2fqwA 4554 3238 2fvvA 56 56 2fwiA 137 3 2fxfA 4588 6 2fxvA 151 18 2fytA 547 547 2g1mA 12070 12070 2g1uA 74 74 2g3yA 49 49 2g76A 2579 28 2g9zA 7749 11616 2gdbA 1818 11 2gdzA 28 28 2gesA 75 7625 2gh4A 3113 3113 2givA 10602 10602 2gj9A 707 707 2gjlA 1267 1267 2gkeA 1683 723 2gmuA 1 1 2gn8A 550 57 2gnkA 1719 7506 2gooC 778 778 2gp5B 1 1 2gsdA 2 2 2gsuA 5794 5794 2gucA 1281 8916 2gvvA 7539 7539 2gwlA 30 30 2gxqA 24 190 2gz1A 3692 50 2h00A 1 1 2h29A 241 320 2h7xB 4470 5642 2h92A 81 68 2ha8A 1 399 2hblA 278 278 2hd1A 1804 1804 2hf9A 738 738 2hj3A 211 2481 2hl0A 4006 2141 2hl3A 948 948 2hmhA 121 121 2hmtA 25 25 2hv0A 1303 737 2i3aA 7278 3241 2i51A 1927 30 2i80A 6907 6523 2j0bA 147 147 2j1aA 4350 614 2j1sA 3957 52 2nlrA 7846 197 2por_ 1358 15 4fua_ 8231 7488 8cho_ 10217 8453