Comparative binding energy analysis for binding affinity and target selectivity prediction

Proteins: Structure, Function and Bioinformatics

Volumn 78, Issue 1, 2010, Pages 135-153

  Henrich, Stefan ^a   Feierberg, Isabella ^b   Wang, Ting ^a,c   Blomberg, Niklas ^b   Wade, Rebecca C ^a,d  

^a EML Research   (Germany)

^b ASTRAZENECA R AND D   (Sweden)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d EMI Research   (Germany)

Author keywords

Comparative binding energy (combine) analysis; Docking; GOLD; PIPSA; QSAR; Ranking; Selectivity; Structure based drug design; Target specific scoring function; Thrombin; Trypsin; Upa; Urokinase

Indexed keywords

CHYMOTRYPSINOGEN; SERINE PROTEINASE; THROMBIN; TRYPSIN; UROKINASE; LIGAND;

ARTICLE; BINDING AFFINITY; CHEMOMETRICS; COMPARATIVE BINDING ENERGY ANALYSIS; CRYSTAL STRUCTURE; DRUG DESIGN; ELECTRICITY; ENERGY TRANSFER; MOLECULAR DOCKING; PREDICTION; PRIORITY JOURNAL; PROTEIN PROTEIN INTERACTION; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SEQUENCE ALIGNMENT; SOLVATION; STRUCTURE BASED DRUG DESIGN; ALGORITHM; AMINO ACID SEQUENCE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; HUMAN; METABOLISM; MOLECULAR GENETICS; PROTEIN BINDING; THERMODYNAMICS;

ALGORITHMS; AMINO ACID SEQUENCE; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SEQUENCE ALIGNMENT; SERINE PROTEASES; THERMODYNAMICS; THROMBIN; TRYPSIN; UROKINASE-TYPE PLASMINOGEN ACTIVATOR;

EID: 77949351951     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.22579     Document Type: Article

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