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 …

Packing Problems: High Z′ Crystal Structures and Their Relationship to Cocrystals, Inclusion Compounds, and Polymorphism

KM Steed, JW Steed - Chemical Reviews, 2015 - ACS Publications
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 …

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 …

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 …

Classification of scaffold-hopping approaches

H Sun, G Tawa, A Wallqvist - Drug discovery today, 2012 - Elsevier
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 …

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 …

Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks

KM Jablonka, D Ongari, SM Moosavi, B Smit - Nature Chemistry, 2021 - nature.com
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 …

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 …

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 …

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 …