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Commit 386899e4 authored by Vítor Vieira's avatar Vítor Vieira
Browse files

[INITIAL] Adding data/source files

parent 387989f6
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import pandas as pd
import numpy as np
np.set_printoptions(threshold=np.nan)
from itertools import chain
from rdkit import Chem, DataStructs
from rdkit.Chem import Descriptors, AllChem, rdMolDescriptors
from rdkit.Chem.Pharm2D import Gobbi_Pharm2D, Generate
# import pickle
'''Molecules using Rdkit'''
def df_for_molecular_descriptors(df_with_chembl_and_canonical_smiles=pd.DataFrame(), descriptors=''):
# todo later change this to the same structure as the proteins() function
# todo or maybe not, it is working this way and could be difficult since some don't need the
# todo ConvertToNumpyArray(desc, arr) part
# todo probably it is better, due to the memory problems that we had to have them separated
# todo if it is really necessary, maybe, but as it is right now is fine
'''beginning of auxiliary functions'''
def _create_matrix_with_data(df, column, from_csv=True):
def __convert_str_to_numpy(string):
if string is not np.nan:
return np.fromstring(''.join(string).replace('[', '').replace(']', '').replace(' ', ','), sep=',')
if from_csv==True:
df[column] = df[column].apply(lambda x: __convert_str_to_numpy(x))
i = 0
length = [len(df[column][i]) if isinstance(df[column][i], np.ndarray) else None for i in
range(0, len(df[column]))]
new_df = pd.DataFrame(np.concatenate(
[x.reshape(1, -1) if isinstance(x, np.ndarray) else np.array([np.nan] * length[0]).reshape(1, -1) for x in
(df[column]).tolist()], axis=0)).set_index(df.iloc[:, 0])
return new_df
def __fromBinaryToText(bytess):
return ''.join([str(bin(bytess[i]))[2:] for i in range(len(bytess))])
def _getMorganWithTry(molecule):
'''
function to deal with the possible errors with the function GetMorganFingerprintAsBitVect
:param molecule: canonical smiles to compute
:return: Morgan FingerPrint
'''
try:
arr = np.zeros((1,))
desc = rdMolDescriptors.GetMorganFingerprintAsBitVect(Chem.MolFromSmiles(str(molecule)), 2,
1024)
DataStructs.ConvertToNumpyArray(desc, arr)
except Exception as e:
print(e)
# print('error ' + str(molecule))
arr = np.nan
return arr
def _getMACCSKeys(molecule):
'''
function to deal with the possible errors with the function GetMACCSKeysFingerprint()
:param molecule: canonical smiles to compute
:return: MACCSKeys
'''
try:
arr = np.zeros((1,))
desc = rdMolDescriptors.GetMACCSKeysFingerprint(Chem.MolFromSmiles(str(molecule)))
DataStructs.ConvertToNumpyArray(desc, arr)
except Exception as e:
print(e)
# print('error ' + str(molecule))
arr = np.nan
return arr
def _getAtomPairFingerPrint(molecule):
'''
function to deal with the possible errors with the function GetHashedAtomPairFingerprint()
:param molecule: canonical smiles to compute
:return: HashedAtomPairFingerprint
'''
try:
arr = np.zeros((1,))
desc = rdMolDescriptors.GetHashedAtomPairFingerprint(Chem.MolFromSmiles(str(molecule)))
DataStructs.ConvertToNumpyArray(desc, arr)
except Exception as e:
print(e)
# print('error ' + str(molecule))
arr = np.nan
return arr
def _get2DFingerprint(molecule):
'''
function to deal with the possible errors with the function Gen2DFingerprint
:param molecule: canonical smiles to compute
:return: Morgan FingerPrint
'''
try:
# arr = np.zeros((1,))
desc = Generate.Gen2DFingerprint(Chem.MolFromSmiles(str(molecule)), Gobbi_Pharm2D.factory)
arr = np.array(desc)
except Exception as e:
print(e)
# print('error ' + str(molecule))
arr = np.nan
return arr
def _getTSPA(molecule):
'''
function to deal with the possible errors with the function TSPA()
:param molecule: canonical smiles to compute
:return: HashedAtomPairFingerprint
'''
try:
desc = Descriptors.TSPA(Chem.MolFromSmiles(str(molecule)))
except Exception as e:
print(e.args)
print('error ' + str(molecule))
desc = np.nan
return desc
def _getMolLogP(molecule):
'''
function to deal with the possible errors with the function TSPA()
:param molecule: canonical smiles to compute
:return: HashedAtomPairFingerprint
'''
try:
desc = Descriptors.MolLogP(Chem.MolFromSmiles(str(molecule)))
except:
print('error ' + str(molecule))
desc = np.nan
return desc
'''end of auxiliary functions'''
# df_with_chembl_and_canonical_smiles.index = df_with_chembl_and_canonical_smiles['molecule_chembl_id']
df = pd.DataFrame(data=None, index=df_with_chembl_and_canonical_smiles.index)
# df['smiles'] = df_with_chembl_and_canonical_smiles['canonical_smiles']
df['smiles'] = df_with_chembl_and_canonical_smiles['smiles']
if descriptors == ('Morgan'):
print('Morgan')
df['Morgan'] = df['smiles'].apply(lambda x: _getMorganWithTry(x))
elif descriptors == ('MACCS'):
print('MACCS')
df['MACCS'] = df['smiles'].apply(lambda x: _getMACCSKeys(x))
elif descriptors == ('AtomPair'):
print('AtomPair')
df['AtomPair'] = df['smiles'].apply(lambda x: _getAtomPairFingerPrint(x))
elif descriptors == ('2Dfingerprint'):
print('2Dfingerprint')
df['2Dfingerprint'] = df['smiles'].apply(lambda x: _get2DFingerprint(x))
elif descriptors == ('TSPA'):
print('TSPA')
df['TSPA'] = df['smiles'].apply(lambda x: _getTSPA(x))
elif descriptors == ('MolLogP'):
print('MolLogP')
df['MolLogP'] = df['smiles'].apply(lambda x: _getMolLogP(x))
# return _create_matrix_with_data(df,descriptor, False)
return df
if __name__ == '__main__':
# chembl = pd.read_csv('chembl23_selected_frac30.csv')
zinc_targets_1 = pd.read_csv('targets_1.csv', index_col=0)
zinc_anti_targets_1 = pd.read_csv('anti_targets_1.csv', index_col=0)
# descriptors = ['Morgan', 'MACCS', 'AtomPair', 'TSPA', 'MolLogP']
# descriptors = ['Morgan', 'TSPA', 'MolLogP'] # this is just for right now, for all the
# the fingerprints at the same time, use the list above
descriptors = ['Morgan','MACCS']
descriptors = ['Morgan']
for descriptor in descriptors:
asd = df_for_molecular_descriptors(zinc_anti_targets_1, descriptor)
asd.to_csv(path_or_buf='anti_targets_1_' + descriptor + '.csv')
# del (asd)
to_redo = pd.read_csv('anti_targets_1_Morgan.csv')
final_df = _create_matrix_with_data(to_redo, 'Morgan', True)
final_df.to_csv('anti_targets_1_Morgan_3.csv')
# asd = df_for_molecular_descriptors(chembl, 'Morgan')
# asd.to_csv('Morgan_3_test.csv')
#
# qwer = pd.read_csv('MACCS.txt')
'''Molecule testing'''
# m = Chem.MolFromSmiles(str(chembl.iloc[0][3]))
# a = Generate.Gen2DFingerprint(m, Gobbi_Pharm2D.factory)
# desc = rdMolDescriptors.GetHashedAtomPairFingerprint(m)
# arr = np.zeros((1,))
# DataStructs.ConvertToNumpyArray(b, arr)
from src.get_molecules import *
extra_cols = ['assay_description','title','journal','doc_type','annotation_comments','pubmed_id','detection_tech','assay_cell_line']
df = pd.read_csv('data/KD_data.csv').iloc[:,1:]
df = df[~df['compound_id'].isnull()]
df.index = range(df.shape[0])
chembl_reps = pd.read_csv('data/chembl_24_1_chemreps.txt.gz', sep='\t').set_index('chembl_id')
compound_reps = chembl_reps.loc[df['compound_id'],:]
chembl_reps['chembl_id'] = chembl_reps.index
compound_reps.index = range(compound_reps.shape[0])
finaldf = df.join(compound_reps, rsuffix='_chembl').rename(columns={'canonical_smiles':'smiles'})
unique_compounds = finaldf[['compound_id','smiles']].drop_duplicates().dropna()
descriptors = ['Morgan','MACCS','MolLogP']
descriptor_dfs = list(map(lambda x: df_for_molecular_descriptors(unique_compounds, x), descriptors))
tdfs = []
integer_descriptors = ['Morgan','MACCS']
for descriptor, df in zip(descriptors, descriptor_dfs):
if df[descriptor].dtype == 'O':
feature_df = pd.DataFrame.from_dict(dict(zip(df.index,df[descriptor].values))).T
if descriptor in integer_descriptors:
feature_df = feature_df.astype(int)
feature_df.columns = [descriptor+"_"+str(i) for i in range(feature_df.shape[1])]
feature_df['smiles'] = df.smiles
else:
feature_df = df
tdfs.append(feature_df)
final_descriptor_df = pd.concat([df.set_index('smiles') for df in tdfs], axis=1, join='inner').reset_index()
training_df = pd.merge(finaldf, final_descriptor_df, on='smiles', how='right').dropna(how='all', axis=1)[[col for col in training_df.columns if col not in extra_cols]]
good_units = training_df.standard_units == 'NM'
has_values = ~training_df.standard_value.isnull()
training_df = training_df[good_units & has_values]
training_df.to_csv('generated/training_df.csv')
,compound_id,standard_inchi_key,compound_name,synonym,target_id,target_pref_name,gene_names,wildtype_or_mutant,mutation_info,pubmed_id,standard_type,standard_relation,standard_value,standard_units,ep_action_mode,assay_format,assaytype,assay_subtype,inhibitor_type,detection_tech,assay_cell_line,compound_concentration_value,compound_concentration_value_unit,substrate_type,assay_description,title,journal,doc_type,annotation_comments,smiles,standard_inchi,standard_inchi_key_chembl,Morgan_0,Morgan_1,Morgan_2,Morgan_3,Morgan_4,Morgan_5,Morgan_6,Morgan_7,Morgan_8,Morgan_9,Morgan_10,Morgan_11,Morgan_12,Morgan_13,Morgan_14,Morgan_15,Morgan_16,Morgan_17,Morgan_18,Morgan_19,Morgan_20,Morgan_21,Morgan_22,Morgan_23,Morgan_24,Morgan_25,Morgan_26,Morgan_27,Morgan_28,Morgan_29,Morgan_30,Morgan_31,Morgan_32,Morgan_33,Morgan_34,Morgan_35,Morgan_36,Morgan_37,Morgan_38,Morgan_39,Morgan_40,Morgan_41,Morgan_42,Morgan_43,Morgan_44,Morgan_45,Morgan_46,Morgan_47,Morgan_48,Morgan_49,Morgan_50,Morgan_51,Morgan_52,Morgan_53,Morgan_54,Morgan_55,Morgan_56,Morgan_57,Morgan_58,Morgan_59,Morgan_60,Morgan_61,Morgan_62,Morgan_63,Morgan_64,Morgan_65,Morgan_66,Morgan_67,Morgan_68,Morgan_69,Morgan_70,Morgan_71,Morgan_72,Morgan_73,Morgan_74,Morgan_75,Morgan_76,Morgan_77,Morgan_78,Morgan_79,Morgan_80,Morgan_81,Morgan_82,Morgan_83,Morgan_84,Morgan_85,Morgan_86,Morgan_87,Morgan_88,Morgan_89,Morgan_90,Morgan_91,Morgan_92,Morgan_93,Morgan_94,Morgan_95,Morgan_96,Morgan_97,Morgan_98,Morgan_99,Morgan_100,Morgan_101,Morgan_102,Morgan_103,Morgan_104,Morgan_105,Morgan_106,Morgan_107,Morgan_108,Morgan_109,Morgan_110,Morgan_111,Morgan_112,Morgan_113,Morgan_114,Morgan_115,Morgan_116,Morgan_117,Morgan_118,Morgan_119,Morgan_120,Morgan_121,Morgan_122,Morgan_123,Morgan_124,Morgan_125,Morgan_126,Morgan_127,Morgan_128,Morgan_129,Morgan_130,Morgan_131,Morgan_132,Morgan_133,Morgan_134,Morgan_135,Morgan_136,Morgan_137,Morgan_138,Morgan_139,Morgan_140,Morgan_141,Morgan_142,Morgan_143,Morgan_144,Morgan_145,Morgan_146,Morgan_147,Morgan_148,Morgan_149,Morgan_150,Morgan_151,Morgan_152,Morgan_153,Morgan_154,Morgan_155,Morgan_156,Morgan_157,Morgan_158,Morgan_159,Morgan_160,Morgan_161,Morgan_162,Morgan_163,Morgan_164,Morgan_165,Morgan_166,Morgan_167,Morgan_168,Morgan_169,Morgan_170,Morgan_171,Morgan_172,Morgan_173,Morgan_174,Morgan_175,Morgan_176,Morgan_177,Morgan_178,Morgan_179,Morgan_180,Morgan_181,Morgan_182,Morgan_183,Morgan_184,Morgan_185,Morgan_186,Morgan_187,Morgan_188,Morgan_189,Morgan_190,Morgan_191,Morgan_192,Morgan_193,Morgan_194,Morgan_195,Morgan_196,Morgan_197,Morgan_198,Morgan_199,Morgan_200,Morgan_201,Morgan_202,Morgan_203,Morgan_204,Morgan_205,Morgan_206,Morgan_207,Morgan_208,Morgan_209,Morgan_210,Morgan_211,Morgan_212,Morgan_213,Morgan_214,Morgan_215,Morgan_216,Morgan_217,Morgan_218,Morgan_219,Morgan_220,Morgan_221,Morgan_222,Morgan_223,Morgan_224,Morgan_225,Morgan_226,Morgan_227,Morgan_228,Morgan_229,Morgan_230,Morgan_231,Morgan_232,Morgan_233,Morgan_234,Morgan_235,Morgan_236,Morgan_237,Morgan_238,Morgan_239,Morgan_240,Morgan_241,Morgan_242,Morgan_243,Morgan_244,Morgan_245,Morgan_246,Morgan_247,Morgan_248,Morgan_249,Morgan_250,Morgan_251,Morgan_252,Morgan_253,Morgan_254,Morgan_255,Morgan_256,Morgan_257,Morgan_258,Morgan_259,Morgan_260,Morgan_261,Morgan_262,Morgan_263,Morgan_264,Morgan_265,Morgan_266,Morgan_267,Morgan_268,Morgan_269,Morgan_270,Morgan_271,Morgan_272,Morgan_273,Morgan_274,Morgan_275,Morgan_276,Morgan_277,Morgan_278,Morgan_279,Morgan_280,Morgan_281,Morgan_282,Morgan_283,Morgan_284,Morgan_285,Morgan_286,Morgan_287,Morgan_288,Morgan_289,Morgan_290,Morgan_291,Morgan_292,Morgan_293,Morgan_294,Morgan_295,Morgan_296,Morgan_297,Morgan_298,Morgan_299,Morgan_300,Morgan_301,Morgan_302,Morgan_303,Morgan_304,Morgan_305,Morgan_306,Morgan_307,Morgan_308,Morgan_309,Morgan_310,Morgan_311,Morgan_312,Morgan_313,Morgan_314,Morgan_315,Morgan_316,Morgan_317,Morgan_318,Morgan_319,Morgan_320,Morgan_321,Morgan_322,Morgan_323,Morgan_324,Morgan_325,Morgan_326,Morgan_327,Morgan_328,Morgan_329,Morgan_330,Morgan_331,Morgan_332,Morgan_333,Morgan_334,Morgan_335,Morgan_336,Morgan_337,Morgan_338,Morgan_339,Morgan_340,Morgan_341,Morgan_342,Morgan_343,Morgan_344,Morgan_345,Morgan_346,Morgan_347,Morgan_348,Morgan_349,Morgan_350,Morgan_351,Morgan_352,Morgan_353,Morgan_354,Morgan_355,Morgan_356,Morgan_357,Morgan_358,Morgan_359,Morgan_360,Morgan_361,Morgan_362,Morgan_363,Morgan_364,Morgan_365,Morgan_366,Morgan_367,Morgan_368,Morgan_369,Morgan_370,Morgan_371,Morgan_372,Morgan_373,Morgan_374,Morgan_375,Morgan_376,Morgan_377,Morgan_378,Morgan_379,Morgan_380,Morgan_381,Morgan_382,Morgan_383,Morgan_384,Morgan_385,Morgan_386,Morgan_387,Morgan_388,Morgan_389,Morgan_390,Morgan_391,Morgan_392,Morgan_393,Morgan_394,Morgan_395,Morgan_396,Morgan_397,Morgan_398,Morgan_399,Morgan_400,Morgan_401,Morgan_402,Morgan_403,Morgan_404,Morgan_405,Morgan_406,Morgan_407,Morgan_408,Morgan_409,Morgan_410,Morgan_411,Morgan_412,Morgan_413,Morgan_414,Morgan_415,Morgan_416,Morgan_417,Morgan_418,Morgan_419,Morgan_420,Morgan_421,Morgan_422,Morgan_423,Morgan_424,Morgan_425,Morgan_426,Morgan_427,Morgan_428,Morgan_429,Morgan_430,Morgan_431,Morgan_432,Morgan_433,Morgan_434,Morgan_435,Morgan_436,Morgan_437,Morgan_438,Morgan_439,Morgan_440,Morgan_441,Morgan_442,Morgan_443,Morgan_444,Morgan_445,Morgan_446,Morgan_447,Morgan_448,Morgan_449,Morgan_450,Morgan_451,Morgan_452,Morgan_453,Morgan_454,Morgan_455,Morgan_456,Morgan_457,Morgan_458,Morgan_459,Morgan_460,Morgan_461,Morgan_462,Morgan_463,Morgan_464,Morgan_465,Morgan_466,Morgan_467,Morgan_468,Morgan_469,Morgan_470,Morgan_471,Morgan_472,Morgan_473,Morgan_474,Morgan_475,Morgan_476,Morgan_477,Morgan_478,Morgan_479,Morgan_480,Morgan_481,Morgan_482,Morgan_483,Morgan_484,Morgan_485,Morgan_486,Morgan_487,Morgan_488,Morgan_489,Morgan_490,Morgan_491,Morgan_492,Morgan_493,Morgan_494,Morgan_495,Morgan_496,Morgan_497,Morgan_498,Morgan_499,Morgan_500,Morgan_501,Morgan_502,Morgan_503,Morgan_504,Morgan_505,Morgan_506,Morgan_507,Morgan_508,Morgan_509,Morgan_510,Morgan_511,Morgan_512,Morgan_513,Morgan_514,Morgan_515,Morgan_516,Morgan_517,Morgan_518,Morgan_519,Morgan_520,Morgan_521,Morgan_522,Morgan_523,Morgan_524,Morgan_525,Morgan_526,Morgan_527,Morgan_528,Morgan_529,Morgan_530,Morgan_531,Morgan_532,Morgan_533,Morgan_534,Morgan_535,Morgan_536,Morgan_537,Morgan_538,Morgan_539,Morgan_540,Morgan_541,Morgan_542,Morgan_543,Morgan_544,Morgan_545,Morgan_546,Morgan_547,Morgan_548,Morgan_549,Morgan_550,Morgan_551,Morgan_552,Morgan_553,Morgan_554,Morgan_555,Morgan_556,Morgan_557,Morgan_558,Morgan_559,Morgan_560,Morgan_561,Morgan_562,Morgan_563,Morgan_564,Morgan_565,Morgan_566,Morgan_567,Morgan_568,Morgan_569,Morgan_570,Morgan_571,Morgan_572,Morgan_573,Morgan_574,Morgan_575,Morgan_576,Morgan_577,Morgan_578,Morgan_579,Morgan_580,Morgan_581,Morgan_582,Morgan_583,Morgan_584,Morgan_585,Morgan_586,Morgan_587,Morgan_588,Morgan_589,Morgan_590,Morgan_591,Morgan_592,Morgan_593,Morgan_594,Morgan_595,Morgan_596,Morgan_597,Morgan_598,Morgan_599,Morgan_600,Morgan_601,Morgan_602,Morgan_603,Morgan_604,Morgan_605,Morgan_606,Morgan_607,Morgan_608,Morgan_609,Morgan_610,Morgan_611,Morgan_612,Morgan_613,Morgan_614,Morgan_615,Morgan_616,Morgan_617,Morgan_618,Morgan_619,Morgan_620,Morgan_621,Morgan_622,Morgan_623,Morgan_624,Morgan_625,Morgan_626,Morgan_627,Morgan_628,Morgan_629,Morgan_630,Morgan_631,Morgan_632,Morgan_633,Morgan_634,Morgan_635,Morgan_636,Morgan_637,Morgan_638,Morgan_639,Morgan_640,Morgan_641,Morgan_642,Morgan_643,Morgan_644,Morgan_645,Morgan_646,Morgan_647,Morgan_648,Morgan_649,Morgan_650,Morgan_651,Morgan_652,Morgan_653,Morgan_654,Morgan_655,Morgan_656,Morgan_657,Morgan_658,Morgan_659,Morgan_660,Morgan_661,Morgan_662,Morgan_663,Morgan_664,Morgan_665,Morgan_666,Morgan_667,Morgan_668,Morgan_669,Morgan_670,Morgan_671,Morgan_672,Morgan_673,Morgan_674,Morgan_675,Morgan_676,Morgan_677,Morgan_678,Morgan_679,Morgan_680,Morgan_681,Morgan_682,Morgan_683,Morgan_684,Morgan_685,Morgan_686,Morgan_687,Morgan_688,Morgan_689,Morgan_690,Morgan_691,Morgan_692,Morgan_693,Morgan_694,Morgan_695,Morgan_696,Morgan_697,Morgan_698,Morgan_699,Morgan_700,Morgan_701,Morgan_702,Morgan_703,Morgan_704,Morgan_705,Morgan_706,Morgan_707,Morgan_708,Morgan_709,Morgan_710,Morgan_711,Morgan_712,Morgan_713,Morgan_714,Morgan_715,Morgan_716,Morgan_717,Morgan_718,Morgan_719,Morgan_720,Morgan_721,Morgan_722,Morgan_723,Morgan_724,Morgan_725,Morgan_726,Morgan_727,Morgan_728,Morgan_729,Morgan_730,Morgan_731,Morgan_732,Morgan_733,Morgan_734,Morgan_735,Morgan_736,Morgan_737,Morgan_738,Morgan_739,Morgan_740,Morgan_741,Morgan_742,Morgan_743,Morgan_744,Morgan_745,Morgan_746,Morgan_747,Morgan_748,Morgan_749,Morgan_750,Morgan_751,Morgan_752,Morgan_753,Morgan_754,Morgan_755,Morgan_756,Morgan_757,Morgan_758,Morgan_759,Morgan_760,Morgan_761,Morgan_762,Morgan_763,Morgan_764,Morgan_765,Morgan_766,Morgan_767,Morgan_768,Morgan_769,Morgan_770,Morgan_771,Morgan_772,Morgan_773,Morgan_774,Morgan_775,Morgan_776,Morgan_777,Morgan_778,Morgan_779,Morgan_780,Morgan_781,Morgan_782,Morgan_783,Morgan_784,Morgan_785,Morgan_786,Morgan_787,Morgan_788,Morgan_789,Morgan_790,Morgan_791,Morgan_792,Morgan_793,Morgan_794,Morgan_795,Morgan_796,Morgan_797,Morgan_798,Morgan_799,Morgan_800,Morgan_801,Morgan_802,Morgan_803,Morgan_804,Morgan_805,Morgan_806,Morgan_807,Morgan_808,Morgan_809,Morgan_810,Morgan_811,Morgan_812,Morgan_813,Morgan_814,Morgan_815,Morgan_816,Morgan_817,Morgan_818,Morgan_819,Morgan_820,Morgan_821,Morgan_822,Morgan_823,Morgan_824,Morgan_825,Morgan_826,Morgan_827,Morgan_828,Morgan_829,Morgan_830,Morgan_831,Morgan_832,Morgan_833,Morgan_834,Morgan_835,Morgan_836,Morgan_837,Morgan_838,Morgan_839,Morgan_840,Morgan_841,Morgan_842,Morgan_843,Morgan_844,Morgan_845,Morgan_846,Morgan_847,Morgan_848,Morgan_849,Morgan_850,Morgan_851,Morgan_852,Morgan_853,Morgan_854,Morgan_855,Morgan_856,Morgan_857,Morgan_858,Morgan_859,Morgan_860,Morgan_861,Morgan_862,Morgan_863,Morgan_864,Morgan_865,Morgan_866,Morgan_867,Morgan_868,Morgan_869,Morgan_870,Morgan_871,Morgan_872,Morgan_873,Morgan_874,Mor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0,CHEMBL135581,AAAKPBKWFMPTSQ-UHFFFAOYSA-N,,,P00374,DIHYDROFOLATE REDUCTASE,DHFR,,,7990119.0,KD,=,0.5,NM,,,,,,,,,,,Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equation 4,Structure-activity relationships and pH dependence of binding of 8-alkyl-N5-deazapterins to dihydrofolate reductase.,J. Med. 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1,CHEMBL135581,AAAKPBKWFMPTSQ-UHFFFAOYSA-N,,,P00374,DIHYDROFOLATE REDUCTASE,DHFR,,,7990119.0,KD,=,0.6,NM,,,,,,,,,,,Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equation 4,Structure-activity relationships and pH dependence of binding of 8-alkyl-N5-deazapterins to dihydrofolate reductase.,J. Med. 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2,CHEMBL135581,AAAKPBKWFMPTSQ-UHFFFAOYSA-N,,,P00374,DIHYDROFOLATE REDUCTASE,DHFR,,,7990119.0,KD,=,450.0,NM,,,,,,,,,,,Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equation 11,Structure-activity relationships and pH dependence of binding of 8-alkyl-N5-deazapterins to dihydrofolate reductase.,J. Med. 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3,CHEMBL135581,AAAKPBKWFMPTSQ-UHFFFAOYSA-N,,,P00374,DIHYDROFOLATE REDUCTASE,DHFR,,,7990119.0,KD,=,1000.0,NM,,,,,,,,,,,Tested for the apparent dissociation constant for binding of compound to ternary NADPH complex with human dihydrofolate reductase using equations 15 and 16,Structure-activity relationships and pH dependence of binding of 8-alkyl-N5-deazapterins to dihydrofolate reductase.,J. Med. 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4,CHEMBL135581,AAAKPBKWFMPTSQ-UHFFFAOYSA-N,,,P00374,DIHYDROFOLATE REDUCTASE,DHFR,,,7990119.0,KD,=,1200.0,NM,,,,,,,,,,,Tested for the apparent dissociation constant for binding of compound to binary NADPH complex with human dihydrofolate reductase using equations 11 and 12,Structure-activity relationships and pH dependence of binding of 8-alkyl-N5-deazapterins to dihydrofolate reductase.,J. Med. 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