The impact of molecular dynamics on drug design: Applications for the characterization of ligand-macromolecule complexes

Drug Discovery Today

Volumn 20, Issue 6, 2015, Pages 686-702

  Mortier, Jérémie ^a   Rakers, Christin ^a   Bermudez, Marcel ^a   Murgueitio, Manuela S ^a   Riniker, Sereina ^b   Wolber, Gerhard ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

AMANTADINE; AQUAPORIN; BETA LACTAMASE; CELL NUCLEUS RECEPTOR; CYTOCHROME P450; CYTOPLASM PROTEIN; EFAVIRENZ; FALCIPAIN 2; G PROTEIN COUPLED RECEPTOR; GLYCOPROTEIN; HISTONE DEACETYLASE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; INTEGRASE; LIGAND; LISINOPRIL; MEMBRANE PROTEIN; METALLOPROTEINASE; NICOTINIC RECEPTOR; NUCLEIC ACID; OXIDOREDUCTASE; PROTEIN KINASE; PROTEINASE; RIMANTADINE; RNA DIRECTED DNA POLYMERASE; SEROTONIN TRANSPORTER; SIGMA OPIATE RECEPTOR; SULFOTRANSFERASE; TRANSFERASE; TUBULIN; VIRUS SIALIDASE; DRUG; PROTEIN; PROTEIN BINDING;

CLOSTRIDIUM BOTULINUM; COMPLEX FORMATION; COMPUTER PROGRAM; DRUG DESIGN; DRUG TARGETING; GRAM NEGATIVE BACTERIUM; GRAM POSITIVE BACTERIUM; HEPATITIS C; HUMAN; HUMAN IMMUNODEFICIENCY VIRUS 1; INFLUENZA; LIGAND BINDING; MACROMOLECULE; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR MODEL; MYCOBACTERIUM TUBERCULOSIS; NONHUMAN; PLASMODIUM FALCIPARUM; PROTEIN INTERACTION; REVIEW; SIMULATION; TRYPANOSOMA; ANIMAL; BINDING SITE; CHEMISTRY; DRUG EFFECTS; METABOLISM; MOLECULAR DOCKING; MOLECULARLY TARGETED THERAPY; SIGNAL TRANSDUCTION; STRUCTURE ACTIVITY RELATION;

ANIMALS; BINDING SITES; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR TARGETED THERAPY; PHARMACEUTICAL PREPARATIONS; PROTEIN BINDING; PROTEINS; SIGNAL TRANSDUCTION; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84934927811     PISSN: 13596446     EISSN: 18785832     Source Type: Journal    
DOI: 10.1016/j.drudis.2015.01.003     Document Type: Review

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