TOMOCOMD-CARDD, a novel approach for computer-aided 'rational' drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds

Journal of Computer-Aided Molecular Design

Volumn 18, Issue 10, 2004, Pages 615-634

  Marrero Ponce, Yovani ^a   Castillo Garit, Juan A ^a   Olazabal, Ervelio ^a   Serrano, Hector S ^a   Morales, Alcidez ^a   Castañedo, Nilo ^a   Ibarra Velarde, Froylán ^b   Huesca Guillen, Alma ^b   Jorge, Elisa ^a   Valle, Arletysdel ^a   Torrens, Francisco ^c   Castro, Eduardo A ^d  

^a CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^c UNIVERSITY OF VALENCIA   (Spain)

^d INSTITUTO DE INVESTIGACIONES FISICOQUÍMICAS TEÓRICAS Y APLICADAS INIFTA   (Argentina)

Author keywords

Anthelmintic activity; QSAR; TOMOCOMD CARDD software; Total and local quadratic indices; Virtual screening

Indexed keywords

COMPUTATIONAL CHEMISTRY; DISCRIMINANT ANALYSIS; HANDBOOKS; MOLECULAR GRAPHICS; ORGANIC CHEMICALS;

ANTHELMINTIC ACTIVITY; CLASSIFIEDS; COMPUTER-AIDED; EXPERIMENTAL ASSESSMENT; QSAR; RATIONAL DRUG DESIGNS; TOMOCOMD-CARDD SOFTWARE; TOTAL AND LOCAL QUADRATIC INDEX; TRAINING SETS; VIRTUAL SCREENING;

FORECASTING;

ABAMECTIN; ALBENDAZOLE; ALBENDAZOLE SULFOXIDE; ANTHELMINTIC AGENT; BENZIMIDAZOLE; BEPHENIUM; CAMBENDAZOLE; CLOSANTEL; DORAMECTIN; FEBANTEL; FENBENDAZOLE; FLUBENDAZOLE; HEXACHLOROPHENE; IVERMECTIN; LEVAMISOLE; MEBENDAZOLE; MORANTEL; MOXIDECTIN; NETOBIMIN; NICLOSAMIDE; OXAMNIQUINE; OXFENDAZOLE; OXIBENDAZOLE; PIPERAZINE; PRAZIQUANTEL; PYRANTEL; RAFOXANIDE; TIABENDAZOLE; TRICLABENDAZOLE; UNINDEXED DRUG;

ANTHELMINTIC ACTIVITY; ARTICLE; COMPUTER AIDED DESIGN; COMPUTER MODEL; COMPUTER PROGRAM; DEVICE; DISCRIMINANT ANALYSIS; DRUG CLASSIFICATION; DRUG DESIGN; DRUG MECHANISM; EXPERIMENTAL MODEL; HUMAN; NONHUMAN; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THEORETICAL MODEL; VALIDATION PROCESS; VIRTUAL REALITY;

EID: 13944271959     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10822-004-5171-y     Document Type: Article

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