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Bioorganic and Medicinal Chemistry Letters, ISSN 0960-894X, 10/2010, Volume 20, Issue 20, pp. 6108 - 6115
Resulting from a vHTS based on a pharmacophore alignment on known b3-adrenoceptor ligands, an aryloxypropanolamine scaffold comprising a thienopyrimidine... 
pharmacophores
Journal Article
Journal Article
11/2012
Molecular docking is a computational tool commonly applied in drug discovery projects and fundamental biological studies of protein-ligand interactions.... 
Molecular Modeling | 0984 | Docking | Pharmacophore
Dissertation
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 2014, Volume 50, Issue 25, pp. 3370 - 3372
The boron-rich cobaltabisdicarbollide (COSAN) and its 8,8'-I-2 derivative (I2-COSAN), both of purely inorganic nature, are shown to accumulate within living... 
BORON | PHARMACOPHORES | CHEMISTRY | CARBORANES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 09/2002, Volume 16, Issue 8-9, pp. 653 - 681
Three commercially available pharmacophore generation programs, Catalyst/HipHop, DISCO and GASP, were compared on their ability to generate known... 
pharmacophores
Journal Article
Current Pharmaceutical Design, ISSN 1381-6128, 05/2001, Volume 7, Issue 7, pp. 567 - 597
In this chapter we review the use of 3-D pharmacophores in drug discovery. Recent advances are highlighted, including the application of pharmacophore... 
pharmacophores
Journal Article
Current Pharmaceutical Design, ISSN 1381-6128, 05/2001, Volume 7, Issue 7, pp. 599 - 612
The pharmacophore concept is central to the rational drug design and discovery process. Traditionally, a pharmacophore is defined as a specific... 
pharmacophores
Journal Article
Current Pharmaceutical Design, ISSN 1381-6128, 05/2001, Volume 7, Issue 7, pp. 529 - 545
Crystal structures of small molecules (i.e. isolated ligands) are a source of valuable structural information helpful in the process of drug design... 
pharmacophores
Journal Article
Bioorganic and Medicinal Chemistry Letters, ISSN 0960-894X, 02/2013, Volume 23, Issue 3, pp. 779 - 784
In a recent disclosure,1 we described the discovery of dimeric, prolinamide-based NS5A replication complex inhibitors exhibiting excellent potency towards an... 
pharmacophores | Lead | Replication | Genotypes
Journal Article
Molecules, ISSN 1420-3049, 11/2018, Volume 23, Issue 12, p. 3094
Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based... 
Pharmacophore modeling | Ligand-based modeling | 3D pharmacophore hash | 3D pharmacophore signatures | ALIGNMENT | ligand-based modeling | BIOCHEMISTRY & MOLECULAR BIOLOGY | pharmacophore modeling | INHIBITORS | IDENTIFICATION | EFFICIENT | CHEMISTRY, MULTIDISCIPLINARY | DISCOVERY
Journal Article
Chemical Communications, ISSN 1359-7345, 2017, Volume 53, Issue 55, pp. 7788 - 7791
The recently discovered cyclic depsipeptide, teixobactin, is a highly potent antibiotic against multi-drugresistant pathogens such as methicillin-resistant... 
CHEMISTRY, MULTIDISCIPLINARY | PHARMACOPHORE
Journal Article
Current Medicinal Chemistry, ISSN 0929-8673, 01/2019, Volume 26, Issue 15, p. 2601
Attachment of different tails to the well-known carbonic anhydrase (CA) pharmacophores has led to the development of several new CA inhibitors (CAIs). A very... 
Carbohydrates | Inhibitors | Carbonic anhydrase | Glycosides | Biological activity | Tails | PharmacoPhores
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2018, Volume 8, Issue 1, pp. 1 - 13
The interaction of hC5a with C5aR, previously hypothesized to involve a “two-site” binding, (i) recognition of the bulk of hC5a by the N-terminus (NT) of C5aR... 
C-Terminus | Free energy | N-Terminus | PharmacoPhores
Journal Article
Molecular Informatics, ISSN 1868-1743, 2019, Volume 38, Issue 8-9, p. 1800119
Neonicotinoids are known to have high insecticidal potency, low mammalian toxicity and relatively tough activity for the development of resistance against... 
ANN | MLR | guadipyr | SVM | pharmacophore
Journal Article
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, ISSN 0027-8424, 07/2013, Volume 110, Issue 29, pp. 12072 - 12077
G protein-coupled receptors play a pivotal role in many physiological signaling pathways. Mounting evidence suggests that G protein-coupled receptors,... 
FINGERPRINTS | OPIATE | ANTAGONIST | PHARMACOPHORES | TOLERANCE | MULTIDISCIPLINARY SCIENCES | HETERODIMERIZATION | MORPHINE ANALGESIA | MICE LACKING | MODULATION
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2019, Volume 141, Issue 10, pp. 4219 - 4224
A proof-of-concept example of catalytic regioselective cage B(8)-H functionalization of o-carboranes has been disclosed for the first time. Under the help of... 
ANIONS | PALLADIUM | BORON | RHODIUM | PHARMACOPHORES | DRUG DISCOVERY | BONDS | CHEMISTRY, MULTIDISCIPLINARY | B-H ACTIVATION | ALKENYLATION | INDOLES
Journal Article
Trends in Biotechnology, ISSN 0167-7799, 01/1999, Volume s1, pp. 6 - 9
The need to quantify molecular diversity in the context of pharmainformatics originates from two ends of the drug-discovery spectrum - from the biologist's... 
pharmacophores
Journal Article
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 09/2019, Volume 55, Issue 70, pp. 10448 - 10451
The activation of Si-H bonds is a very important transformation both in organic and inorganic chemistry. Herein we report that 1,2-dibenzoyl-o-carborane (1)... 
ALCOHOLS | POLYMERS | ACTIVATION | BORON | CARBORANE | REDUCTION | PHARMACOPHORES | SI-H | HYDROSILYLATION | BONDS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
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