Prediction of plasma protein binding of drugs using Kier-Hall valence connectivity indices and 4D-fingerprint molecular similarity analyses

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 8, 2005, Pages 567-583

  Liu, Jianzhong ^a   Yang, Liu ^a   Li, Yi ^b   Pan, Dahua ^b   Hopfinger, Anton J ^b  

^a UNIVERSITY OF DELAWARE   (United States)

^b UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

Author keywords

4D fingerprint similarity; Cluster analysis; HSA; Molecular similarity

Indexed keywords

BINDING ENERGY; BIOCHEMISTRY; STATISTICAL TESTS;

4D-FINGERPRINT SIMILARITY; ALGORITHMICS; CONNECTIVITY INDICES; HSA; MOLECULAR SIMILARITY; PREDICTIVITY; SIMILARITY ANALYSIS; SIMILARITY MEASURE; TEST SETS; TRAINING SETS;

CLUSTER ANALYSIS;

ACETYLSALICYLIC ACID; AMOBARBITAL; AZAPROPAZONE; BENOXAPROFEN; CAMPTOTHECIN; CARBAMAZEPINE; CARBENOXOLONE; CARPROFEN; CEFACLOR; CEFADROXIL; CEFALORIDINE; CEFAMANDOLE; CEFAZOLIN; CEFOTAXIME; CEFTAZIDIME; CEFTRIAXONE; CHLORPROMAZINE; CIMOXATONE; COUMARIN; DICOUMAROL; DOXYCYCLINE; ETODOLAC; FENBUFEN; HALOTHANE; HUMAN SERUM ALBUMIN; PENICILLIN G; PLASMA PROTEIN; PROPOFOL; UNINDEXED DRUG; WARFARIN;

ALGORITHM; ARTICLE; BINDING AFFINITY; BINDING SITE; CALCULATION; CLUSTER ANALYSIS; COMPUTER ANALYSIS; CONTROLLED STUDY; DRUG PROTEIN BINDING; DRUG RESEARCH; DRUG STRUCTURE; INFORMATION PROCESSING; PLASMA PROTEIN BINDING; PREDICTION; PRIORITY JOURNAL; PROTEIN STRUCTURE; STRUCTURE ANALYSIS;

EID: 31444445357     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-9012-4     Document Type: Article

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