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[]
[]
[null,"Initial dG"]
[null,"421 Ligands","Best Performance"]
[null,"Criterion","Scaling","MUE","RMSE","R","PI","PC"]
[null,"MUE",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MIN(IF(B6 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, 999999)),IF(B6 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, 999999),0))","v":"GAS21 (r = 10 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$14:$EO$14, SMALL(IF(C6 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D6:H6) - COLUMN(D6)+1)), \"\")","v":1.6667311074361362},1.9114458158181413,0.56832465518407549,0.53452252036470893,0.6807860668651966]
[null,"RMSE",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MIN(IF(B7 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, 999999)),IF(B7 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, 999999),0))","v":"GAS21 (r = 10 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$14:$EO$14, SMALL(IF(C7 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D7:H7) - COLUMN(D7)+1)), \"\")","v":1.6667311074361362},1.9114458158181413,0.56832465518407549,0.53452252036470893,0.6807860668651966]
[null,"R",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MAX(IF(B8 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, -1)),IF(B8 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$14:$EO$14, SMALL(IF(C8 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D8:H8) - COLUMN(D8)+1)), \"\")","v":2.6016550986422002},2.8573688031014028,0.59866803283908632,0.61188363044532867,0.709805420896229]
[null,"PI",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MAX(IF(B9 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, -1)),IF(B9 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$14:$EO$14, SMALL(IF(C9 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D9:H9) - COLUMN(D9)+1)), \"\")","v":2.6016550986422002},2.8573688031014028,0.59866803283908632,0.61188363044532867,0.709805420896229]
[null,"PC",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MAX(IF(B10 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, -1)),IF(B10 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$14:$CH$14, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$14:$EO$14, SMALL(IF(C10 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D10:H10) - COLUMN(D10)+1)), \"\")","v":2.6016550986422002},2.8573688031014028,0.59866803283908632,0.61188363044532867,0.709805420896229]
[null,"Best PC","Various",{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$14:$EO$14, SMALL(IF(B11 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D11:H11) - COLUMN(D11)+1)), \"\")","v":2.5918360184730984},2.8239422628015896,0.66221952881508295,0.67677480998452899,0.7415323019869241]
[null,"PC-Optimized","Various",{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$14:$EO$14, SMALL(IF(B12 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D12:H12) - COLUMN(D12)+1)), \"\")","v":2.3063317953048501},2.5060646680831673,0.76495882340173527,0.79830211464652234,0.80083272405099493]
[]
[]
[null,"Adjusted dG"]
[null,"421 Ligands","Best Performance"]
[null,"Criterion","Scaling","MUE","RMSE","R","PI","PC"]
[null,"MUE",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MIN(IF(B18 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, 999999)),IF(B18 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, 999999),0))","v":"GAS21 (r = 10 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$29:$EO$29, SMALL(IF(C18 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D18:H18) - COLUMN(D18)+1)), \"\")","v":0.91992212435648701},1.1451258177002064,0.56832465518407549,0.53452252036470893,0.6807860668651966]
[null,"RMSE",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MIN(IF(B19 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, 999999)),IF(B19 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, 999999),0))","v":"GAS21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$29:$EO$29, SMALL(IF(C19 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D19:H19) - COLUMN(D19)+1)), \"\")","v":0.92615950186889151},1.144116116651182,0.57145924291960881,0.56961055613081391,0.69475522671398748]
[null,"R",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MAX(IF(B20 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, -1)),IF(B20 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$29:$EO$29, SMALL(IF(C20 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D20:H20) - COLUMN(D20)+1)), \"\")","v":1.0077336838737139},1.2513993173129054,0.59866803283908621,0.61188363044532867,0.709805420896229]
[null,"PI",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MAX(IF(B21 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, -1)),IF(B21 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$29:$EO$29, SMALL(IF(C21 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D21:H21) - COLUMN(D21)+1)), \"\")","v":1.0077336838737139},1.2513993173129054,0.59866803283908621,0.61188363044532867,0.709805420896229]
[null,"PC",{"$f":"INDEX('Analysis (407 Ligands)'!$D$2:$CH$2, MATCH(MAX(IF(B22 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, -1)),IF(B22 = 'Analysis (407 Ligands)'!$D$5:$CH$5, 'Analysis (407 Ligands)'!$D$29:$CH$29, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$29:$EO$29, SMALL(IF(C22 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D22:H22) - COLUMN(D22)+1)), \"\")","v":1.0077336838737139},1.2513993173129054,0.59866803283908621,0.61188363044532867,0.709805420896229]
[null,"Best PC","Various",{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$29:$EO$29, SMALL(IF(B23 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D23:H23) - COLUMN(D23)+1)), \"\")","v":0.96331299281486826},1.2093868294610801,0.66221952881508295,0.67677480998452899,0.7415323019869241]
[null,"PC-Optimized","Various",{"$f":"IFERROR(INDEX('Analysis (407 Ligands)'!$D$29:$EO$29, SMALL(IF(B24 = 'Analysis (407 Ligands)'!$D$2:$EO$2, COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2) - MIN(COLUMN('Analysis (407 Ligands)'!$D$2:$EO$2))+1, \"\"), COLUMN(D24:H24) - COLUMN(D24)+1)), \"\")","v":0.869276614330313},1.0899229940438389,0.76495882340173504,0.79830211464652234,0.80083272405099493]
[]
[]
[null,"Definitions and parameters"]
[null,"MUE","Mean unsigned error (kcal/mol)"]
[null,"RMSE","Root mean square error (kcal/mol)"]
[]
[null,"R","Pearsons correlation coefficient [-1:1]"]
[null,null,"EXCEL Function: PEARSON()"]
[null,null,"R = ∑(exper_i - <exper>)*(comput_i - <comput>) / SQRT[ ∑(exper_i - <exper>)^2 * ∑(comput_i - <comput>)^2 ]"]
[]
[null,"PI","Predictive index [-1:1]"]
[null,null,"EXCEL Function macro: PREDICTIVE_INDEX()"]
[null,null,"PI = ∑_i,j>i (C_ij * 𝜋_ij) / ∑_ij 𝜋_ij"]
[null,null,"𝜋_ij = |exper_i - exper_j|"]
[null,null,"C_ij = { 0 if comput_i = comput_j; 1 if (exper_i - exper_j) / (comput_i - comput_j) > 0; -1 otherwise }"]
[]
[null,"PC","Average percent correct [0:1]"]
[null,null,"EXCEL Function macro: PERCENT_CORRECT()"]
[null,null,"PC = (true positives + true negatives) / total comparisons"]
[null,null,"true positive: if exper_i < exper_j and comput_i < comput_j"]
[null,null,"true negative: if exper_i >= exper_j and comput_i >= comput_j"]
[null,null,"false positive: if exper_i >= exper_j and comput_i < comput_j"]
[null,null,"false negative: if exper_i < exper_j and comput_i >= comput_j"]
[]
[null,"Exp. dG","kT * ln(IC50 or Ki)","kcal/mol"]
[null,"Boltzmann",1.9870000000000001E-3,"kcal/mol*K"]
[null,"Temperature",297,"K"]
[null,"nM-to-M",1.0000000000000001E-9,"M/nM"]
[]
[null,"Experimental Data (IC50 or Ki)"]
[null,"P38","Goldstein et al. J. Med. Chem. 2011, 54, 2255-2265."]
[null,"BACE","Cumming et al. Bioorg. Med. Chem. 2012, 22, 2444-2449."]
[null,"MCL1","Friberg et al. J. Med. Chem. 2013, 56, 15-30."]
[null,"TYK2","Liang et al. Eur. J. Med. Chem. 2013, 67, 175-187. Liang et al. J. Med. Chem. 2013, 56, 4521-4536."]
[null,"JNK1","Szczepankiewicz et al. J. Med. Chem. 2006, 49, 3563-3580."]
[null,"Thrombin","Baum et al. J. Mol. Biol. 2009, 390, 56-69."]
[null,"CDK2","Hardcastle et al. J. Med. Chem. 2004, 47, 3710-3722."]
[null,"PTP1B","Wilson et al. J. Med. Chem. 2007, 50, 4681-4698."]
[null,null," = data presented as \"> X\"; X concentration used to calculate dG"]
[null,null," = Ki from racemic mixture was divided by 2"]
[null,null," = not in set of 199 ligands"]

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[]
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[]
[]
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{"sheet":"P38 (35 Ligands)","index":2,"n_rows":88,"n_cols":48,"rows_kept":88,"cut":false,"hidden":false,"merged":[[2,16,2,19],[46,21,46,26],[46,28,46,33],[46,35,46,40],[46,42,46,47],[2,42,2,47],[2,1,2,2],[46,1,46,2],[2,21,2,26],[2,28,2,33],[2,35,2,40],[46,4,46,7],[46,8,46,11],[46,12,46,15],[46,16,46,19],[2,4,2,7],[2,8,2,11],[2,12,2,15]]}
[]
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[]
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["Ligand","IC50 (nM)","dG (kcal/mol)",null,"GAS21","GAX21","SS21","SX21","GAS21","GAX21","SS21","SX21","GAS21","GAX21","SS21","SX21","GAS21","GAX21","SS21","SX21",null,"GAS21* (1)","GAS21* (2)","GAS21* (3)","GAS21* (4)","GAS21* (5)","GAS21* (Best-PC)",null,"GAX21* (1)","GAX21* (2)","GAX21* (3)","GAX21* (4)","GAX21* (5)","GAX21* (Best-PC)",null,"SS21* (1)","SS21* (2)","SS21* (3)","SS21* (4)","SS21* (5)","SS21* (Best-PC)",null,"SX21* (1)","SX21* (2)","SX21* (3)","SX21* (4)","SX21* (5)","SX21* (Best-PC)"]
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[]
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