In silico ADME modelling: Prediction models for blood-brain barrier permeation using a systematic variable selection method

Bioorganic and Medicinal Chemistry

Volumn 13, Issue 8, 2005, Pages 3017-3028

  Narayanan, Ramamurthi ^a   Gunturi, Sitarama B ^a  

^a TATA CONSULTANCY SERVICES   (India)

Author keywords

ADMET; Blood brain barrier; QSPR; Systematic descriptor selection; Virtual screening

Indexed keywords

2 AMINO N [2 (3 HYDROXY 1 PYRROLIDINYL) 1 PHENYLETHYL] N METHYLPHENYLACETAMIDE; 3 [1 (3,4 DICHLORO N METHYLPHENYLACETAMIDO) 2 (1 PYRROLIDINYL)ETHYL]PHENOXYACETIC ACID; 3,4 DICHLORO N METHYL N [1 PHENYL 2 (1 PYRROLIDINYL)ETHYL]BENZENEACETAMIDE; 3,4 DICHLORO N METHYL N [2 (1 PYRROLIDINYL)CYCLOHEXYL]BENZENEACETAMIDE; 3,4 DICHLORO N [1 ISOPROPYL 2 (1 PYRROLIDINYL)ETHYL] N METHYLBENZENEACETAMIDE; 4 (2 DIPROPYLAMINOETHYL) 7 HYDROXY 2(3H) INDOLONE; 4 [(3,4 DICHLOROPHENYL)ACETYL] 3 (1 PYRROLIDINYLMETHYL) 1 PIPERAZINECARBOXYLIC ACID METHYL ESTER; 4 [3 [1 (3,4 DICHLORO N METHYLPHENYLACETAMIDO) 2 (1 PYRROLIDINYL)ETHYL]PHENOXY]BUTYRIC ACID; 5 [(3,4 DICHLOROPHENYL)ACETYL] 4,5,6,7 TETRAHYDRO 4 [(3 HYDROXY 1 PYRROLIDINYL)METHYL]FURO[3,2 C]PYRIDINE; 7 CHLORO 5,6 DIHYDRO 3 (5 ISOPROPYL 1,2,4 OXADIAZOL 3 YL) 5 METHYL 4H IMIDAZO[1,5 A][1,4]BENZODIAZEPIN 6 ONE; ACETYLSALICYLIC ACID; ALPRAZOLAM; BBCPD 10; BBCPD 11; BBCPD 12; BBCPD 13; BBCPD 14; BBCPD 15; BBCPD 16; BBCPD 17; BBCPD 18; BBCPD 19; BBCPD 20; BBCPD 21; BBCPD 22; BBCPD 23; BBCPD 24; BBCPD 26; BBCPD 57; BBCPD 58; BBCPD 60; BRL 52537; BRL 52580; BRL 52656; BRL 52871; BRL 52974; BRL 53080; BRL 53087; CENTRAL NERVOUS SYSTEM AGENTS; CHLORPROMAZINE; CIMETIDINE; CLONIDINE; CODEINE; ENFLURANE; F 93319; GR 85571; GR 88377; GR 94839; HYDROXYZINE; ICI 17148; ICOTIDINE; IMIPRAMINE; LUPITIDINE; M 1 L 663581; M 2 L 663581; MEPYRAMINE; MIDAZOLAM; N (ALPHA ETHYLBENZYL) 3 METHYL 2 PHENYL 4 QUINOLINECARBOXAMIDE; NEVIRAPINE; ORG 12962; ORG 13011; ORG 30526; ORG 32104; ORG 34167; ORG 4428; PENTOBARBITAL; PHENSERINE; PHYSOSTIGMINE; PROMAZINE; RANITIDINE; ROPINIROLE; RP 60180; SALICYLIC ACID; SB 201708; SB 204454; SB 204457; SB 204459; SB 204484; SB 205563; SB 205605; THIORIDAZINE; TIOTIDINE; TRIFLUOPERAZINE; UNINDEXED DRUG; VALPROIC ACID; VERAPAMIL; Y G 14; Y G 15; Y G 16; Y G 19; Y G 20; ZIDOVUDINE; ZOLANTIDINE;

ARTICLE; BLOOD BRAIN BARRIER; COMPUTER MODEL; COMPUTER PREDICTION; INTERMETHOD COMPARISON; MEDICAL ILLUSTRATION; MEDICAL LITERATURE; QUALITATIVE ANALYSIS; QUANTITATIVE STRUCTURE PROPERTY RELATION; SURFACE PROPERTY; VALIDATION PROCESS; VIRTUAL REALITY;

EID: 15344343054     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2005.01.061     Document Type: Article

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