| \n", " | PDB_ID | \n", "Cpd_Name | \n", "Score_3A | \n", "Score_5A | \n", "Score_7A | \n", "Score_10A | \n", "Score_all | \n", "
|---|---|---|---|---|---|---|---|
| 0 | \n", "4k18 | \n", "4k18_100 | \n", "41.7124709276148 | \n", "355.00999393874434 | \n", "1234.1988897433216 | \n", "1265.8331969710105 | \n", "1265.8335978696152 | \n", "
| 1 | \n", "4k18 | \n", "4k18_105 | \n", "36.50107725111608 | \n", "320.5826389497487 | \n", "1098.7196528481893 | \n", "1128.4331804224062 | \n", "1128.4344001617458 | \n", "
| 2 | \n", "4k18 | \n", "4k18_107 | \n", "56.13413997037191 | \n", "406.6658214522255 | \n", "1261.5476637591444 | \n", "1298.835192687907 | \n", "1298.835338794891 | \n", "
| 3 | \n", "4k18 | \n", "4k18_118 | \n", "44.23784542273988 | \n", "336.9721288402966 | \n", "1252.596765731967 | \n", "1287.006223774616 | \n", "1287.0066010553867 | \n", "
| 4 | \n", "4k18 | \n", "4k18_122 | \n", "42.72467596870927 | \n", "342.7847157990617 | \n", "1211.367931058725 | \n", "1252.029400636168 | \n", "1252.029755610901 | \n", "
| \n", " | PDB_ID | \n", "Score_3A | \n", "Score_5A | \n", "Score_7A | \n", "Score_10A | \n", "Score_all | \n", "
|---|---|---|---|---|---|---|
| 0 | \n", "4k18 | \n", "64.25368680000449 | \n", "420.5898705181299 | \n", "1376.762661813891 | \n", "1410.0162568367755 | \n", "1410.01638602799 | \n", "
| 1 | \n", "4qac | \n", "83.2844061298711 | \n", "450.01256968999587 | \n", "1128.0662764096696 | \n", "1154.7673063010277 | \n", "1154.7690904503804 | \n", "
| 2 | \n", "1o3f | \n", "187.7132053065723 | \n", "778.5596122182768 | \n", "1779.2439875640941 | \n", "1823.1001001165655 | \n", "1823.110781221914 | \n", "
| 3 | \n", "4ih7 | \n", "35.630378250691514 | \n", "270.11676199153 | \n", "787.7759051254867 | \n", "814.7537476029596 | \n", "814.755215144911 | \n", "
| 4 | \n", "3dx1 | \n", "49.94476787861658 | \n", "202.24570100387868 | \n", "449.72902901247784 | \n", "462.38353806385936 | \n", "462.39191325604116 | \n", "
| \n", " | PDB_ID | \n", "Cpd_Name | \n", "Score_3A | \n", "Score_5A | \n", "Score_7A | \n", "Score_10A | \n", "Score_all | \n", "
|---|---|---|---|---|---|---|---|
| 0 | \n", "1o3f | \n", "4de2_ligand_1 | \n", "7.254809622430958 | \n", "89.94999521484337 | \n", "447.3108304509815 | \n", "471.33409258768546 | \n", "471.33795008409413 | \n", "
| 1 | \n", "1o3f | \n", "4de2_ligand_10 | \n", "2.2435853524573153 | \n", "64.8291232744619 | \n", "469.6149662619709 | \n", "497.22048202034364 | \n", "497.22063628573727 | \n", "
| 2 | \n", "1o3f | \n", "4de2_ligand_100 | \n", "3.451115585675536 | \n", "78.15551585586073 | \n", "506.3139331427199 | \n", "554.3860309102873 | \n", "554.3878273892042 | \n", "
| 3 | \n", "1o3f | \n", "4de2_ligand_106 | \n", "4.784300354428733 | \n", "102.6058833211317 | \n", "590.7510395276462 | \n", "620.5011685339421 | \n", "620.5046101480829 | \n", "
| 4 | \n", "1o3f | \n", "4de2_ligand_108 | \n", "2.349412635601983 | \n", "76.80465950772964 | \n", "539.9298935579708 | \n", "575.3306395604491 | \n", "575.3335251313035 | \n", "
| \n", " | x | \n", "fun | \n", "nfev | \n", "nit | \n", "message | \n", "success | \n", "num_MixOfGauss | \n", "rmsd | \n", "pdb_id | \n", "score_real_mol | \n", "pkx | \n", "num_atoms | \n", "num_rotbonds | \n", "rotbonds | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", "[1.5063067262725696, 0.2133704428551216, 1.508... | \n", "[-70.16544231921738] | \n", "38392 | \n", "237 | \n", "Optimization terminated successfully. | \n", "True | \n", "409 | \n", "2.099727 | \n", "4k18 | \n", "64.253744 | \n", "NaN | \n", "29 | \n", "5 | \n", "[(7, 6, 5, 0), (8, 7, 6, 5), (11, 13, 16, 17),... | \n", "
| 1 | \n", "[-3.131853024748477, -0.7319495938580236, 3.08... | \n", "[-97.24881673780266] | \n", "15747 | \n", "98 | \n", "Optimization terminated successfully. | \n", "True | \n", "375 | \n", "1.293288 | \n", "4qac | \n", "83.284421 | \n", "NaN | \n", "24 | \n", "3 | \n", "[(8, 7, 6, 0), (15, 14, 13, 8), (16, 17, 18, 19)] | \n", "
| 2 | \n", "[-2.837375698413872, 1.920415677247661, -2.234... | \n", "[-168.15472849991892] | \n", "22725 | \n", "144 | \n", "Optimization terminated successfully. | \n", "True | \n", "262 | \n", "1.463300 | \n", "1o3f | \n", "187.713267 | \n", "NaN | \n", "25 | \n", "3 | \n", "[(1, 0, 6, 7), (13, 12, 11, 9), (20, 19, 16, 15)] | \n", "
| 3 | \n", "[1.7394099202246427, -2.889091892409308, 0.394... | \n", "[-46.61066364180717] | \n", "13594 | \n", "85 | \n", "Optimization terminated successfully. | \n", "True | \n", "234 | \n", "1.207122 | \n", "4ih7 | \n", "35.630420 | \n", "NaN | \n", "17 | \n", "2 | \n", "[(8, 7, 6, 1), (10, 12, 13, 14)] | \n", "
| 4 | \n", "[0.2800270507037714, -1.9041352450017086, 1.38... | \n", "[-63.59384324866685] | \n", "7992 | \n", "45 | \n", "Optimization terminated successfully. | \n", "True | \n", "165 | \n", "0.000204 | \n", "3dx1 | \n", "49.944775 | \n", "NaN | \n", "9 | \n", "0 | \n", "[] | \n", "
| \n", " | x | \n", "fun | \n", "nfev | \n", "nit | \n", "message | \n", "success | \n", "jac | \n", "rmsd | \n", "pdb_id | \n", "score_real_mol | \n", "
|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", "[1.3748057943281191, -0.4826028014294825, 2.13... | \n", "[-364.806770723242] | \n", "7362 | \n", "56 | \n", "Optimization terminated successfully. | \n", "True | \n", "[-0.0021884716261411086, -0.001716671249596402... | \n", "1.062297 | \n", "3wf6 | \n", "627.400509 | \n", "
| 1 | \n", "[3.141592653589793, -1.4331719131845528, -2.52... | \n", "[-493.99769349980284] | \n", "117589 | \n", "500 | \n", "Maximum number of iterations has been exceeded. | \n", "False | \n", "[-0.6910909178259317, 0.0010231815394945443, -... | \n", "3.542217 | \n", "4b9z | \n", "782.277607 | \n", "
| 2 | \n", "[-2.109265052871724, 0.3173394855975662, -2.09... | \n", "[-1162.5185396000136] | \n", "240454 | \n", "500 | \n", "Maximum number of iterations has been exceeded. | \n", "False | \n", "[31.426748137164395, 24.671612663951237, -32.6... | \n", "3.126936 | \n", "1m0b | \n", "1604.583213 | \n", "
| 3 | \n", "[-0.15389043897876434, -3.020332654441904, 1.7... | \n", "[-74.78615502978923] | \n", "3666 | \n", "33 | \n", "Optimization terminated successfully. | \n", "True | \n", "[-0.00011368683772161603, 1.1368683772161603e-... | \n", "0.053483 | \n", "2rk7 | \n", "60.809820 | \n", "
| 4 | \n", "[-0.8998916306504124, -0.8213899634576136, -0.... | \n", "[-422.6319121543464] | \n", "34527 | \n", "135 | \n", "Optimization terminated successfully. | \n", "True | \n", "[-0.0023362645151792094, 0.01262492332898546, ... | \n", "4.171069 | \n", "4wkp | \n", "273.228510 | \n", "
| \n", " | x | \n", "fun | \n", "nfev | \n", "nit | \n", "message | \n", "success | \n", "num_MixOfGauss | \n", "rmsd | \n", "pdb_id | \n", "score_real_mol | \n", "pkx | \n", "num_atoms | \n", "num_rotbonds | \n", "rotbonds | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", "[0.4068741664658634, -3.111903377819833, 2.669... | \n", "[-61.60544253382419] | \n", "81378 | \n", "500 | \n", "Maximum number of iterations has been exceeded. | \n", "False | \n", "428 | \n", "2.892180 | \n", "3zsq | \n", "85.058905 | \n", "4.96 | \n", "39 | \n", "14 | \n", "[(2, 10, 20, 31), (14, 11, 21, 33), (5, 12, 30... | \n", "
| 1 | \n", "[-2.0860038481249803, 0.36174218280227977, -0.... | \n", "-204.159 | \n", "8093 | \n", "51 | \n", "Optimization terminated successfully. | \n", "True | \n", "273 | \n", "2.222657 | \n", "6g34 | \n", "192.097119 | \n", "8.24 | \n", "20 | \n", "2 | \n", "[(3, 2, 1, 0), (6, 5, 4, 3)] | \n", "
| 2 | \n", "[1.1728373648793995, 1.711938601173987, 2.2464... | \n", "[-104.11306138437084] | \n", "21802 | \n", "134 | \n", "Optimization terminated successfully. | \n", "True | \n", "469 | \n", "1.667209 | \n", "5w99 | \n", "97.692953 | \n", "4.68 | \n", "34 | \n", "7 | \n", "[(18, 1, 0, 15), (27, 26, 2, 18), (5, 4, 6, 24... | \n", "
| 3 | \n", "[0.6677677050421503, -1.6613927144064407, -0.6... | \n", "[-4.350164062386345] | \n", "33354 | \n", "212 | \n", "Optimization terminated successfully. | \n", "True | \n", "117 | \n", "0.569976 | \n", "2q7q | \n", "1.262541 | \n", "5.30 | \n", "9 | \n", "1 | \n", "[(3, 2, 1, 0)] | \n", "
| 4 | \n", "[-1.1667280590125937, 0.0006917577322102169, -... | \n", "[-100.44115467231256] | \n", "33998 | \n", "212 | \n", "Optimization terminated successfully. | \n", "True | \n", "315 | \n", "2.894431 | \n", "2pbw | \n", "95.071165 | \n", "8.25 | \n", "22 | \n", "7 | \n", "[(0, 1, 3, 4), (1, 3, 5, 6), (5, 6, 7, 8), (11... | \n", "