[HTML][HTML] Deep generative models for 3D molecular structure
Deep generative models have gained recent popularity for chemical design. Many of these
models have historically operated in 2D space; however, more recently explicit 3D …
models have historically operated in 2D space; however, more recently explicit 3D …
What has scripting ever done for us? The CSD Python application programming interface (API)
RA Sykes, NT Johnson, CJ Kingsbury… - Applied …, 2024 - journals.iucr.org
Since its first release in 2016, the Cambridge Structural Database Python application
programming interface (CSD Python API) has seen steady uptake within the community that …
programming interface (CSD Python API) has seen steady uptake within the community that …
Solvent Effect on Molecular Conformational Evolution and Polymorphic Manipulation of Cimetidine
In the field of pharmaceutical crystallization, the success of polymorphic manipulation is vital
to the performance of pharmaceutical formulations, and the choice of solvents might affect …
to the performance of pharmaceutical formulations, and the choice of solvents might affect …
Conformational Change in Molecular Crystals: Impact of Solvate Formation and Importance of Conformational Free Energies
SE Wright, JC Cole, AJ Cruz-Cabeza - Crystal Growth & Design, 2021 - ACS Publications
Changes in molecular conformation and its relationship with crystal polymorphism have
been well documented in previous work. To the best of our knowledge, however, the effect of …
been well documented in previous work. To the best of our knowledge, however, the effect of …
Unveiling the conformational landscape of tizanidine and its effects on selective nucleation: Enabling controlled manipulation of polymorphs and solvates
D Wu, S Li, Y Feng, C Chen, L Fu, G Chen… - Separation and …, 2025 - Elsevier
The intricate relationship between conformational diversity and polymorphic nucleation is
evident, while the underlying mechanisms remain unclear. In this work, tizanidine (TZND) …
evident, while the underlying mechanisms remain unclear. In this work, tizanidine (TZND) …
Polymorphism in carboxamide compounds with high-Z′ crystal structures
In the present study, a carboxamide compound (N-(1, 3-thiazol-2-yl)-2-pyrazine)(L) was
designed and synthesized by the reaction of 2-aminothiazol with 2-pyrazine carboxylic acid …
designed and synthesized by the reaction of 2-aminothiazol with 2-pyrazine carboxylic acid …
Polymorphs, cocrystal and hydrate of nilutamide
Nilutamide (Nil), commercialized under the trade names Nilandron and Anandron, is a
nonsteroidal antiandrogen drug used in prostate cancer treatment. The attempts to …
nonsteroidal antiandrogen drug used in prostate cancer treatment. The attempts to …
Ethanol-and heat-mediated phase change from a kinetic (Z′= 4) polymorph to a thermodynamic (Z′= 1) polymorph for an N 2, 6-diaryl-1, 3, 5-triazine-2, 4-diamine
Two polymorphs, α (Z′= 4) and β (Z′= 1), of an N2, 6-diaryl-1, 3, 5-triazine-2, 4-diamine
derivative have been isolated at different times from ethanol solution. Significant …
derivative have been isolated at different times from ethanol solution. Significant …
Multicomponent crystals of baclofen with acids and bases—Conformational flexibility and synthon versatility
RJ Malapile, K Nyamayaro, LR Nassimbeni… - …, 2021 - pubs.rsc.org
Baclofen (BAC,(R/S)-4-amino-3-(4-chlorophenyl) butanoic acid), was used to form
multicomponent crystals (MCCs) with coformers (CFs) of different acidic strength and …
multicomponent crystals (MCCs) with coformers (CFs) of different acidic strength and …
Assessing conformations of small molecules with crystallographic databases
In this work, libraries of crystallographically determined bond lengths, valence angles and
torsion angles derived from the Cambridge Structural Database (CSD) are used to generate …
torsion angles derived from the Cambridge Structural Database (CSD) are used to generate …