Strategies for generating less toxic P-selectin inhibitors: Pharmacophore modeling, virtual screening and counter pharmacophore screening to remove toxic hits

Journal of Molecular Graphics and Modelling

Volumn 27, Issue 4, 2008, Pages 546-557

  Ananthula, Ravi Shekar ^a   Ravikumar, Muttineni ^a   Pramod, A B ^a   Madala, Kishore Kumar ^a   Mahmood, S K ^b  

^a GVK BIOSCIENCES PVT LTD   (India)

^b OSMANIA UNIVERSITY   (India)

Author keywords

DHOD; Docking; P selectin; Pharmacophore; Virtual screening

Indexed keywords

COMPLEXATION; DOCKING; ENZYME INHIBITION; ENZYMES; HYDROGEN; HYDROGEN BONDS; LIGANDS; NUCLEIC ACIDS; PHARMACODYNAMICS; TOXIC MATERIALS;

DHOD; FALSE POSITIVES; HYDROGEN BOND ACCEPTORS; P-SELECTIN; PHARMACOPHORE; PHARMACOPHORE MODELING; PHARMACOPHORE MODELS; SALICYLIC ACIDS; SELECTIN; TOXIC EFFECTS; VIRTUAL SCREENING; VIRTUAL SCREENINGS;

THREE DIMENSIONAL;

DIHYDROORATATE DEHYDROGENASE; OXIDOREDUCTASE; PADGEM PROTEIN; PADGEM PROTEIN INHIBITOR; SALICYLIC ACID DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; DRUG SCREENING; DRUG STRUCTURE; HYDROGEN BOND; HYDROPHOBICITY; NUCLEIC ACID SYNTHESIS; PHARMACOPHORE; PRIORITY JOURNAL;

DRUG EVALUATION, PRECLINICAL; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; P-SELECTIN; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 56249086810     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2008.09.007     Document Type: Article

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