Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: A tautomer generator program

Journal of Chemical Information and Modeling

Volumn 47, Issue 2, 2007, Pages 686-694

  Harańczyk, Maciej ^a,b   Gutowski, Maciej ^a,b,c  

^a UNIVERSITY OF GDA SK   (Poland)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c HERIOT WATT UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMBINATORIAL MATHEMATICS; DENSITY FUNCTIONAL THEORY; OPTIMIZATION; PERTURBATION TECHNIQUES; QUANTUM THEORY;

CHEMICAL KNOWLEDGE; QUANTUM MECHANICAL ENERGY; SINGLE-POINT ENERGY CALCULATIONS; TAUTOMER GENERATOR PROGRAMS;

ISOMERS;

ANION; CATION; CYSTEINE; HYDROGEN; PURINE NUCLEOTIDE; URACIL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMBINATORIAL CHEMISTRY; COMPUTER PROGRAM; DRUG SCREENING; METHODOLOGY; QUANTUM THEORY;

ANIONS; CATIONS; COMBINATORIAL CHEMISTRY TECHNIQUES; CYSTEINE; DRUG EVALUATION, PRECLINICAL; HYDROGEN; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PURINE NUCLEOTIDES; QUANTUM THEORY; SOFTWARE; URACIL;

EID: 34247235751     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci6002703     Document Type: Article

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