Predicting crystal structures of organic compounds
SL Price - Chemical Society Reviews, 2014 - pubs.rsc.org
Currently, organic crystal structure prediction (CSP) methods are based on searching for the
most thermodynamically stable crystal structure, making various approximations in …
most thermodynamically stable crystal structure, making various approximations in …
Packing Problems: High Z′ Crystal Structures and Their Relationship to Cocrystals, Inclusion Compounds, and Polymorphism
Generally speaking, molecular compounds have a strong tendency to have crystalline order
in the solid state. Amorphous materials do exist, of course, but they are rarely the most stable …
in the solid state. Amorphous materials do exist, of course, but they are rarely the most stable …
A practical guide to the design of molecular crystals
MK Corpinot, DK Bucar - Crystal Growth & Design, 2018 - ACS Publications
This Tutorial Review, aimed at both the novice and the seasoned solid-state chemist,
provides a succinct overview of key findings that have, over the last half century, advanced …
provides a succinct overview of key findings that have, over the last half century, advanced …
Binding mechanisms in supramolecular complexes
HJ Schneider - Angewandte Chemie International Edition, 2009 - Wiley Online Library
Forces to reckon with: Supramolecular complexes, such as the one shown, are normally
based on a combination of different interactions such as ion pairing, hydrogen bonds, and …
based on a combination of different interactions such as ion pairing, hydrogen bonds, and …
Classification of scaffold-hopping approaches
The general goal of drug discovery is to identify novel compounds that are active against a
preselected biological target with acceptable pharmacological properties defined by …
preselected biological target with acceptable pharmacological properties defined by …
Synthesis and structural characterization of cocrystals and pharmaceutical cocrystals: mechanochemistry vs slow evaporation from solution
DR Weyna, T Shattock, P Vishweshwar… - Crystal Growth and …, 2009 - ACS Publications
The reliability of solvent drop grinding (SDG), also referred to as liquid assisted grinding, wet
cogrinding, or mechanochemistry, to facilitate cocrystal formation is addressed with a series …
cogrinding, or mechanochemistry, to facilitate cocrystal formation is addressed with a series …
Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks
Abstract Knowledge of the oxidation state of metal centres in compounds and materials
helps in the understanding of their chemical bonding and properties. Chemists have …
helps in the understanding of their chemical bonding and properties. Chemists have …
Developments in inorganic crystal engineering
L Brammer - Chemical Society Reviews, 2004 - pubs.rsc.org
The design and synthesis of crystalline materials through the self-assembly of molecular
building blocks and the pursuit of functional materials based upon this approach are usually …
building blocks and the pursuit of functional materials based upon this approach are usually …
Small molecule conformational preferences derived from crystal structure data. A medicinal chemistry focused analysis
KA Brameld, B Kuhn, DC Reuter… - Journal of chemical …, 2008 - ACS Publications
Based on torsion angle distributions of frequently occurring substructures, conformation
preferences of druglike molecules are presented, accompanied by a review of the relevant …
preferences of druglike molecules are presented, accompanied by a review of the relevant …
Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for …
ML Vazquez, N Kaila, JW Strohbach… - Journal of medicinal …, 2018 - ACS Publications
Janus kinases (JAKs) are intracellular tyrosine kinases that mediate the signaling of
numerous cytokines and growth factors involved in the regulation of immunity, inflammation …
numerous cytokines and growth factors involved in the regulation of immunity, inflammation …