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[]
[]
[null,"Initial dG"]
[null,"199 Ligands","Best Performance"]
[null,"Criterion","Scaling/Force Field","MUE","RMSE","R","PI","PC"]
[null,"MUE",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MIN(IF(Summary!B6 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, 999999)),IF(Summary!B6 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, 999999),0))","v":"GAS21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(C6 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D6:H6) - COLUMN(D6)+1)), \"\")","v":1.6355431201425223},1.8549821863094009,0.45515376303847632,0.45886139361187872,0.66017420432615992]
[null,"RMSE",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MIN(IF(Summary!B7 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, 999999)),IF(Summary!B7 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, 999999),0))","v":"GAS21 (r = 10 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(C7 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D7:H7) - COLUMN(D7)+1)), \"\")","v":1.6373877246338069},1.8322142211157049,0.4837874987759852,0.48117223308470186,0.65766096293589904]
[null,"R",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MAX(IF(Summary!B8 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, -1)),IF(Summary!B8 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(C8 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D8:H8) - COLUMN(D8)+1)), \"\")","v":2.5446276729484398},2.7276113589124735,0.61435128639497616,0.64023150883663105,0.71903794122327747]
[null,"PI",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MAX(IF(Summary!B9 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, -1)),IF(Summary!B9 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(C9 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D9:H9) - COLUMN(D9)+1)), \"\")","v":2.5446276729484398},2.7276113589124735,0.61435128639497616,0.64023150883663105,0.71903794122327747]
[null,"PC",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MAX(IF(Summary!B10 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, -1)),IF(Summary!B10 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$14:$CI$14, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(C10 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D10:H10) - COLUMN(D10)+1)), \"\")","v":2.5446276729484398},2.7276113589124735,0.61435128639497616,0.64023150883663105,0.71903794122327747]
[null,"Best MUE","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B11 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D11:H11) - COLUMN(D11)+1)), \"\")","v":1.1408873721629664},1.3603297322293988,0.49832614175068313,0.52714728937151833,0.69930475331300279]
[null,"Best PC","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B12 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D12:H12) - COLUMN(D12)+1)), \"\")","v":2.5476372385350969},2.7123734098175647,0.6678716007044061,0.71080246125566615,0.76730045375423861]
[null,"PC-Optimized","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B13 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D13:H13) - COLUMN(D13)+1)), \"\")","v":2.5376819005291882},2.6445670567786106,0.76545735380998392,0.80903562803986195,0.81561079676254966]
[null,"FEP+","OPLS 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B14 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D14:H14) - COLUMN(D14)+1)), \"\")","v":0.73177821224973416},0.8838006815462004,0.74206178736957917,0.75130781759605192,0.78060756686427279]
[null,"Flare FEP","ff14SB/GAFF 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B15 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D15:H15) - COLUMN(D15)+1)), \"\")","v":0.79335394969733974},1.0054064339456847,0.67736766526190162,0.68863399421878768,0.74886736234710471]
[null,"pmx (GAFF)","OPLS 3.1/GAFF 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B16 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D16:H16) - COLUMN(D16)+1)), \"\")","v":0.72531830181832058},0.89335561016485621,0.67355458010966773,0.65419889721755053,0.72743094401872721]
[null,"pmx (CGenFF)","OPLS 3.1/CGenFF 3.0.1+4.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B17 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D17:H17) - COLUMN(D17)+1)), \"\")","v":0.83659002559676532},1.0892855099217345,0.56152988020567018,0.59051361022635707,0.71649811246841988]
[null,"pmx (Consensus)","OPLS 3.1/Consensus",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B18 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D18:H18) - COLUMN(D18)+1)), \"\")","v":0.74361067657349766},0.90201349581934387,0.63709053015623585,0.65886578079178615,0.73833642140457834]
[null,"AMBER GPU-TI","ff14SB/GAFF 1.8",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$14:$FU$14, SMALL(IF(B19 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D19:H19) - COLUMN(D19)+1)), \"\")","v":0.93341480990860659},1.1682830174386436,0.5591225375560902,0.59792907413538343,0.71123126662374836]
[]
[]
[null,"Adjusted dG"]
[null,"199 Ligands","Best Performance"]
[null,"Criterion","Scaling/Force Field","MUE","RMSE","R","PI","PC"]
[null,"MUE",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MIN(IF(Summary!B25 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, 999999)),IF(Summary!B25 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, 999999),0))","v":"GAS21 (r = 2 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(C25 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D25:H25) - COLUMN(D25)+1)), \"\")","v":0.79707018805652974},0.99444465566530105,0.42115707132589464,0.43067155803521812,0.65421481865987818]
[null,"RMSE",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MIN(IF(Summary!B26 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, 999999)),IF(Summary!B26 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, 999999),0))","v":"GAS21 (r = 2 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(C26 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D26:H26) - COLUMN(D26)+1)), \"\")","v":0.79707018805652974},0.99444465566530105,0.42115707132589464,0.43067155803521812,0.65421481865987818]
[null,"R",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MAX(IF(Summary!B27 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, -1)),IF(Summary!B27 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(C27 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D27:H27) - COLUMN(D27)+1)), \"\")","v":0.8004724224720271},1.014071178118793,0.61435128639497627,0.64023150883663105,0.71903794122327747]
[null,"PI",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MAX(IF(Summary!B28 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, -1)),IF(Summary!B28 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(C28 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D28:H28) - COLUMN(D28)+1)), \"\")","v":0.8004724224720271},1.014071178118793,0.61435128639497627,0.64023150883663105,0.71903794122327747]
[null,"PC",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MAX(IF(Summary!B29 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, -1)),IF(Summary!B29 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$29:$CI$29, -1),0))","v":"SX21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(C29 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D29:H29) - COLUMN(D29)+1)), \"\")","v":0.8004724224720271},1.014071178118793,0.61435128639497627,0.64023150883663105,0.71903794122327747]
[null,"Best MUE","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B30 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D30:H30) - COLUMN(D30)+1)), \"\")","v":0.63291910389962536},0.81503192515576328,0.64590092534733023,0.67976784243873911,0.74630792534405066]
[null,"Best PC","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B31 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D31:H31) - COLUMN(D31)+1)), \"\")","v":0.73247659362902207},0.92838444122968833,0.6678716007044061,0.71080246125566615,0.76730045375423861]
[null,"PC-Optimized","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B32 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D32:H32) - COLUMN(D32)+1)), \"\")","v":0.67345036588241658},0.80728163924608698,0.76545735380998381,0.80903562803986195,0.81561079676254966]
[null,"FEP+","OPLS 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B33 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D33:H33) - COLUMN(D33)+1)), \"\")","v":0.7283585453662802},0.88131356025642571,0.74206178736957928,0.75130781759605192,0.78060756686427279]
[null,"Flare FEP","ff14SB/GAFF 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B34 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D34:H34) - COLUMN(D34)+1)), \"\")","v":0.79073665252320247},1.0031746852584393,0.67736766526190162,0.68863399421878768,0.74886736234710471]
[null,"pmx (GAFF)","OPLS 3.1/GAFF 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B35 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D35:H35) - COLUMN(D35)+1)), \"\")","v":0.72086495065603073},0.89127677395457594,0.67355458010966773,0.65419889721755053,0.72743094401872721]
[null,"pmx (CGenFF)","OPLS 3.1/CGenFF 3.0.1+4.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B36 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D36:H36) - COLUMN(D36)+1)), \"\")","v":0.83530176103598153},1.0876890383669409,0.56152988020567018,0.59051361022635707,0.71649811246841988]
[null,"pmx (Consensus)","OPLS 3.1/Consensus",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B37 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D37:H37) - COLUMN(D37)+1)), \"\")","v":0.74029698851405235},0.89990933740466172,0.63709053015623585,0.65886578079178615,0.73833642140457834]
[null,"AMBER GPU-TI","ff14SB/GAFF 1.8",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$29:$FU$29, SMALL(IF(B38 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D38:H38) - COLUMN(D38)+1)), \"\")","v":0.93256920406758459},1.1658312952673699,0.55912253755609043,0.59792907413538343,0.71123126662374836]
[]
[]
[null,"ddG"]
[null,"330 Perturbations","Best Performance"]
[null,"Criterion","Scaling/Force Field","MUE","RMSE"]
[null,"MUE",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MIN(IF(Summary!B44 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$44:$CI$44, 999999)),IF(Summary!B44 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$44:$CI$44, 999999),0))","v":"GAS21 (r = 5 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(C44 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D44:E44) - COLUMN(D44)+1)), \"\")","v":0.98870578678673959},1.2831321494583623]
[null,"RMSE",{"$f":"INDEX('Analysis (199 Ligands)'!$E$2:$CI$2, MATCH(MIN(IF(Summary!B45 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$44:$CI$44, 999999)),IF(Summary!B45 = 'Analysis (199 Ligands)'!$E$5:$CI$5, 'Analysis (199 Ligands)'!$E$44:$CI$44, 999999),0))","v":"GAS21 (r = 2 A)"},{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(C45 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D45:E45) - COLUMN(D45)+1)), \"\")","v":0.99502758436865169},1.2642706717026897]
[null,"Best MUE","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B46 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D46:E46) - COLUMN(D46)+1)), \"\")","v":0.93007772562284929},1.2025472792740948]
[null,"Best PC","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B47 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D47:E47) - COLUMN(D47)+1)), \"\")","v":1.0650230872616127},1.3505938479583779]
[null,"PC-Optimized","Various",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B48 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D48:E48) - COLUMN(D48)+1)), \"\")","v":0.86358689712927594},1.0791476240562488]
[null,"FEP+","OPLS 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B49 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D49:E49) - COLUMN(D49)+1)), \"\")","v":0.89926175164849698},1.1458821698348971]
[null,"Flare FEP","ff14SB/GAFF 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B50 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D50:E50) - COLUMN(D50)+1)), \"\")","v":1.1014257441192619},1.4271365007857686]
[null,"pmx (GAFF)","OPLS 3.1/GAFF 2.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B51 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D51:E51) - COLUMN(D51)+1)), \"\")","v":0.87058817773503949},1.1301062132362458]
[null,"pmx (CGenFF)","OPLS 3.1/CGenFF 3.0.1+4.1",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B52 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D52:E52) - COLUMN(D52)+1)), \"\")","v":1.096611445968761},1.4413248802923184]
[null,"pmx (Consensus)","OPLS 3.1/Consensus",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B53 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D53:E53) - COLUMN(D53)+1)), \"\")","v":0.85521505272522569},1.1389300451581097]
[null,"AMBER GPU-TI","ff14SB/GAFF 1.8",{"$f":"IFERROR(INDEX('Analysis (199 Ligands)'!$D$44:$FU$44, SMALL(IF(B54 = 'Analysis (199 Ligands)'!$D$2:$FU$2, COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2) - MIN(COLUMN('Analysis (199 Ligands)'!$D$2:$FU$2))+1, \"\"), COLUMN(D54:E54) - COLUMN(D54)+1)), \"\")","v":1.179591524603804},1.5028944305872967]
[]
[]
[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: (exper_i < exper_j) and (comput_i < comput_j)"]
[null,null,"true negative: (exper_i >= exper_j) and (comput_i >= comput_j)"]
[null,null,"false positive: (exper_i >= exper_j) and (comput_i < comput_j)"]
[null,null,"false negative: (exper_i < exper_j) and (comput_i >= comput_j)"]
[null,null,"total comparisons = N*(N-1); N = number of ligands"]
[]
[null,"Exp. dG","kT * ln(IC50 or Ki)","kcal/mol"]
[null,"Boltzmann (k)",1.9870000000000001E-3,"kcal/mol*K"]
[null,"Temperature (T)",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,"Computational Data"]
[null,"SILCS","Goel et al. (This study)"]
[null,"FEP+","Wang et al. J. Amer. Chem. Soc. 2015, 137, 2695-2703. (Supplemental Information)"]
[null,"Flare FEP","Kuhn et al. J. Chem. Info. Model. 2020, 60, 3120-3130. (Supplemental Information)"]
[null,"pmx","Gapsys et al. Chem. Sci. 2020, 11, 1140-1152. (Values extracted from Kuhn et al Supplemental Information)"]
[null,"AMBER GPU-TI","Song et al. J. Chem. Info. Model. 2019, 59, 3128-3135. (Supplemental Information)"]
[]
[null,"!!! NOTES !!!"]
[null,"A","Experimental dG values used in Flare FEP, PMX, and AMBER GPU-TI studies were copied directly from FEP+ study (Wang et al)"]
[null,"B","Experimental dG values used in this study were recalculated using experimental IC50 or Ki values from source materials (see \"Experimental Data\")"]
[null,"C","All analysis (MUE, RMSE, R, PI, and PC) performed in this study utilizes the experimental dG values as calculated here, NOT those calculated in Wang et al"]
[null,"D","As some discrepancies exist between experimental dG values employed in this study and those reported in Wang et al,"]
[null,null,"the final analysis reported in this study (MUE, RMSE, R, PI, and PC) for FEP+, Flare FEP, PMX, and AMBER GPU-TI"]
[null,null,"may differ from what is reported in their respective source materials"]
[null,"E","For FEP+, Flare FEP, PMX, and AMBER GPU-TI studies, dG values were globally adjusted such that ∑ dG_exper_i = ∑ dG_comput_i"]
[null,null,"dG_comput_i += dG_offset ∀i, where dG_offset = -<dG_comput_i> + <dG_exper_i>"]
[null,"F","\"Initial dG\" values for SILCS results are LGFE values directly from SILCS-MC simulations"]
[null,"G","\"Initial dG\" values for all other computational methods are copied directly from source material (see \"Computational Data\")"]
[null,"H","\"Adjusted dG\" values for all computational methods employ the adjustment procedure in Note E using the experimental dG values as calculated in this study (see Notes A-D)"]

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[]
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[]
[]
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[]
[]
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[]
[null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,null,"Not the best PC model"]

{"sheet":"P38 (34 Ligands)","index":2,"n_rows":148,"n_cols":55,"rows_kept":148,"cut":false,"hidden":false,"merged":[[88,42,88,47],[88,35,88,40],[88,28,88,33],[88,21,88,26],[2,1,2,2],[45,1,45,2],[2,42,2,47],[2,35,2,40],[2,28,2,33],[2,21,2,26],[45,42,45,47],[45,35,45,40],[45,28,45,33],[45,21,45,26],[88,4,88,7],[88,8,88,11],[88,12,88,15],[88,16,88,19],[2,4,2,7],[2,8,2,11],[2,12,2,15],[2,16,2,19],[45,4,45,7],[45,8,45,11],[45,12,45,15],[45,16,45,19]]}
[]
[null,null,null,null,"GAS21 (r = 1 A)","GAX21 (r = 1 A)","SS21 (r = 1 A)","SX21 (r = 1 A)","GAS21 (r = 2 A)","GAX21 (r = 2 A)","SS21 (r = 2 A)","SX21 (r = 2 A)","GAS21 (r = 5 A)","GAX21 (r = 5 A)","SS21 (r = 5 A)","SX21 (r = 5 A)","GAS21 (r = 10 A)","GAX21 (r = 10 A)","SS21 (r = 10 A)","SX21 (r = 10 A)",null,null,null,null,null,null,"GAS21* (r = 5 A)",null,null,null,null,null,null,"GAX21* (r = 5 A)",null,null,null,null,null,null,"SS21* (r = 5 A)",null,null,null,null,null,null,"SX21* (r = 5 A)",null,"FEP+","Flare FEP","pmx (GAFF)","pmx (CGenFF)","pmx (Consensus)","AMBER GPU-TI"]
["Initial dG","Experiment",null,null,"SILCS Exhaustive (r = 1 A)",null,null,null,"SILCS Exhaustive (r = 2 A)",null,null,null,"SILCS Exhaustive (r = 5 A)",null,null,null,"SILCS Exhaustive (r = 10 A)",null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"FEP+","Flare FEP","pmx (GAFF)","pmx (CGenFF)","pmx (Consensus)","AMBER GPU-TI"]
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["ddG",null,"Experiment",null,"SILCS Exhaustive (r = 1 A)",null,null,null,"SILCS Exhaustive (r = 2 A)",null,null,null,"SILCS Exhaustive (r = 5 A)",null,null,null,"SILCS Exhaustive (r = 10 A)",null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"SILCS PC-Optimized Exhaustive (r = 5 A)",null,null,null,null,null,null,"FEP+","Flare FEP","pmx (GAFF)","pmx (CGenFF)","pmx (Consensus)","AMBER GPU-TI"]
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