Results 31 to 40 of about 507,143 (197)
Cocrystals in the Cambridge Structural Database: a network approach [PDF]
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2019 To obtain a better understanding of which coformers to combine for the successful formation of a cocrystal, techniques from data mining and network science are used to analyze the data contained in the Cambridge Structural Database (CSD). A network of coformers is constructed based on cocrystal entries present in the CSD and its properties are analyzed.
Jan-Joris Devogelaer +3 more
openaire +4 more sources
Some more space-group corrections [PDF]
, 2014 A survey of approximately 100 000 entries in recent releases of the Cambridge Structural Database (CSD) has uncovered 156 crystal structures that were apparently described in inappropriate space groups.
Henling, Lawrence M., Marsh, Richard E.
core +1 more source
Molecules, 2017 In this manuscript, we combined ab initio calculations (RI-MP2/def2-TZVPD level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the influence of aromatic substitution in charge-assisted multivalent halogen bonding complexes.
Antonio Bauzá +2 more
doaj +1 more source
Binary or ternary mixture of solid dispersion: Meloxicam case [PDF]
Pharmacia, 2022 The present work was carried out to assess the value of adding water insoluble polymer to meloxicam amorphous solid formulation (ASD). Meloxicam was mixed with polyvinylpyrrolidone (PVP) (1:1 ratio) as a binary mixture and with PVP and ethyl cellulose (1:
Ghaidaa Sulaiman Hameed +2 more
doaj +3 more sources
Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data [PDF]
, 2020 Co-crystallization is a promising approach to improving both the solubility and the dissolution rate of active pharmaceutical ingredients. Crystal structure determination from powder diffraction data plays an important role in determining co-crystal ...
Al Rahal, Okba +4 more
core +2 more sources
Details Matter in Structure-based Drug Design
CHIMIA, 2023 Successful structure-based drug design (SBDD) requires the optimization of interactions with the target protein and the minimization of ligand strain. Both factors are often modulated by small changes in the chemical structure which can lead to profound
Bernd Kuhn +5 more
doaj +1 more source
Some thoughts on choosing the correct space group [PDF]
, 1995 Some problems that may lead to incorrect assignments of space group are identified and discussed, and some suggestions for avoiding these problems are made.
Marsh, Richard E.
core +1 more source
Halide Ion Embraces in Tris(2,2′-bipyridine)metal Complexes
Crystals, 2020 An analysis of the [M(bpy)3]n+ (bpy = 2,2′-bipyridine) complexes with halide counterions in the Cambridge Structural Database reveals a common structural motif in two thirds of the compounds.
Edwin C. Constable +1 more
doaj +1 more source
Molecules, 2020 The structures reported in the Cambridge Structural Database (CSD) for neutral metallacycles formed by coinage metals in their valence (I) (cations) and pyrazolate anions were examined.
José Elguero, Ibon Alkorta
doaj +1 more source
Metal-ligand bond lengths and strengths: are they correlated? A detailed CSD analysis [PDF]
, 2013 Structure data on metal-alkoxides, metal-alcohol, metal-carboxylates, metal-carboxylic acid, metal-azolate and metal-azole coordination compounds from the Cambridge Structural Database (CSD) were analysed in terms of bond lengths.
Nimmermark, Anders +2 more
core +2 more sources