Localized heuristic inverse quantitative structure activity relationship with bulk descriptors using numerical gradients

Journal of Chemical Information and Modeling

Volumn 53, Issue 8, 2013, Pages 2001-2017

  Staìšlring, Jonna ^a   Almeida, Pedro R ^b   Carlsson, Lars ^a   Helgee Ahlberg, Ernst ^a   Hasselgren, Catrin ^a   Boyer, Scott ^a  

^a ASTRAZENECA R AND D   (Sweden)

^b Avenida Infante D Henrique n 145   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

BIOACTIVITY; CHEMICAL MODIFICATION; COMPUTATIONAL CHEMISTRY; INVERSE PROBLEMS; LEARNING ALGORITHMS; MACHINE LEARNING; NUMERICAL METHODS; SCAFFOLDS; STRUCTURAL DESIGN; STRUCTURES (BUILT OBJECTS);

COMPUTATIONAL REQUIREMENTS; FRAGMENT-BASED METHODS; PHARMACEUTICAL PERSPECTIVES; PHARMACEUTICAL PROJECTS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; STRUCTURAL MODIFICATIONS; STRUCTURE ACTIVITY RELATIONSHIPS;

HEURISTIC METHODS;

BLOOD CLOTTING FACTOR 7; PROTEIN TYROSINE PHOSPHATASE; TRYPSIN; TRYPSIN INHIBITOR;

ALGORITHM; ARTICLE; CHEMISTRY; DRUG ANTAGONISM; DRUG DEVELOPMENT; HUMAN; METABOLISM; METHODOLOGY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REGRESSION ANALYSIS; REPRODUCIBILITY; ANTAGONISTS AND INHIBITORS; PROCEDURES;

ALGORITHMS; DRUG DISCOVERY; FACTOR VII; HUMANS; PROTEIN TYROSINE PHOSPHATASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS; REPRODUCIBILITY OF RESULTS; TRYPSIN; TRYPSIN INHIBITORS;

EID: 84883226498     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400281y     Document Type: Article

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