Bioactive molecules: Perfectly shaped for their target?

Molecular Informatics

Volumn 30, Issue 8, 2011, Pages 677-688

  Wirth, Matthias ^a   Sauer, Wolfgang H B ^a  

^a MERCK SERONO S A   (Switzerland)

Author keywords

Clustering assessment; Drug likeness; Molecular shape; Multiconformational analysis; NPR descriptor

Indexed keywords

BIOACTIVE MOLECULES; CLUSTERING ASSESSMENT; CLUSTERINGS; DESCRIPTORS; DRUG LIKENESS; INERTIA RATIO; MOLECULAR SHAPES; MOMENTS OF INERTIA; MULTICONFORMATIONAL ANALYSE; NORMALIZED PRINCIPAL MOMENT OF INERTIA RATIO DESCRIPTOR;

MOLECULES;

2 AMINO 5 PHOSPHONOVALERIC ACID; 4,6 DICHLORO 3 (2 OXO 1 PHENYL 3 PYRROLIDINYLIDENEMETHYL) 1H INDOLE 2 CARBOXYLIC ACID; ADAMANTANE; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; BIOTIN; DOPAMINE 1 RECEPTOR BLOCKING AGENT; DOPAMINE 2 RECEPTOR BLOCKING AGENT; DOPAMINE 3 RECEPTOR BLOCKING AGENT; DOPAMINE 4 RECEPTOR; DOPAMINE 4 RECEPTOR BLOCKING AGENT; DOPAMINE RECEPTOR BLOCKING AGENT; EFAVIRENZ; FULLERENE; IFENPRODIL; LIGAND; MEMANTINE; METHANE; N METHYL DEXTRO ASPARTIC ACID RECEPTOR BLOCKING AGENT; NATURAL PRODUCT; NONNUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR; RNA DIRECTED DNA POLYMERASE INHIBITOR; STREPTAVIDIN; UNCLASSIFIED DRUG;

ARTICLE; BINDING SITE; CLUSTER ANALYSIS; CRYSTAL STRUCTURE; CRYSTALLIZATION; DATA ANALYSIS; LIGAND BINDING; MOLECULAR INTERACTION; MOLECULAR RECOGNITION; MOLECULAR SHAPE; MOLECULE; MULTICONFORMATIONAL ANALYSIS; NORMALIZED PRINCIPAL MOMENTS OF INERTIA RATIOS; PRIORITY JOURNAL; PROTEIN BINDING; SIGNAL NOISE RATIO; STRUCTURE ANALYSIS;

EID: 80052080906     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201100034     Document Type: Article

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