LEADOPT: An automatic tool for structure-based lead optimization, and its application in structural optimizations of VEGFR2 and SYK inhibitors

European Journal of Medicinal Chemistry

Volumn 93, Issue , 2015, Pages 523-538

  Li, Guo Bo ^a   Ji, Sen ^a   Yang, Ling Ling ^a,b   Zhang, Rong Jie ^a   Chen, Kai ^a   Zhong, Lei ^a   Ma, Shuang ^a   Yang, Sheng Yong ^a  

^a SICHUAN UNIVERSITY   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

Fragment growing; Fragment replacing; Lead optimization; Ligand efficiency; Structure based drug design (SBDD)

Indexed keywords

FOSTAMATINIB; LEAD; PROTEIN KINASE SYK; SORAFENIB; VASCULOTROPIN RECEPTOR 2; PROTEIN KINASE INHIBITOR; PROTEIN TYROSINE KINASE; SIGNAL PEPTIDE;

ALGORITHM; ANGIOGENESIS; ARTICLE; AUTOMATION; BIOLOGICAL ACTIVITY; CHEMICAL MODIFICATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; CLINICAL EFFECTIVENESS; CLINICAL TRIAL (TOPIC); COMPUTER MODEL; CONTROLLED STUDY; DRUG DETERMINATION; DRUG STRUCTURE; DRUG SYNTHESIS; HUMAN; HUMAN CELL; LEAD OPTIMIZATION; PHYSICAL CHEMISTRY; REACTION OPTIMIZATION; RETROSPECTIVE STUDY; STRUCTURE ANALYSIS; TOXICITY TESTING; WOUND HEALING; ANTAGONISTS AND INHIBITORS; BINDING SITE; CELL LINE; CHEMISTRY; COMPUTER SIMULATION; DRUG DESIGN; METABOLISM; PROTEIN CONFORMATION;

ALGORITHMS; AUTOMATION; BINDING SITES; CELL LINE; COMPUTER SIMULATION; DRUG DESIGN; HUMANS; INTRACELLULAR SIGNALING PEPTIDES AND PROTEINS; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEIN KINASE INHIBITORS; PROTEIN-TYROSINE KINASES; VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR-2;

EID: 84923933405     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2015.02.019     Document Type: Article

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