2019

Evaluation of force-field calculations of lattice energies on a large public dataset, assessment of pharmaceutical relevance and comparison to density functional theory

Marchese Robinson, Richard; Geatches, Dawn; Morris, Chris; Mackeznie, Rebecca; Maloney, Andrew; Roberts, Kevin; Moldovan, Alexandru; Chow, Ernest; Pencheva, Klimentina; Vatvani, Dinesh, J. Chem. Inf. Model., 2019, , DOI: 10.1021/acs.jcim.9b00601

Growing the FAIR Community at the Intersection of the Geosciences and Pure and Applied Chemistry

S. Stall, L. McEwen, L. Wyborn, N. Hoebelheinrich, I. Bruno, Data Int., 2019, 2 139, DOI: 10.1162/dint_a_00036

“Particle Informatics”: Advancing our understanding of particle properties through digital design

Mathew J. Bryant Ian Rosbottom Ian J. Bruno Robert Docherty Colin M. Edge Robert B. Hammond Robert Peeling Jonathan Pickering Kevin J. Roberts and Andrew G. P. Maloney, Cryst. Growth Des., 2019, 19,9 5258, DOI: 10.1021/acs.cgd.9b00654

New Insights and Innovation from a million crystal structures in the Cambridge Structural Database

Jason C. Cole, Seth Wiggin, Francesca Stanzione, Struct. Dynamics, 2019, 6 054301, DOI: 10.1063/1.5116878

High-pressure polymorphism in l -threonine between ambient pressure and 22 GPa

Nico Giordano, Christine M. Beavers, Konstantin V. Kamenev, William G. Marshall, Stephen A. Moggach, Simon D. Patterson, Simon J. Teat, John E. Warren, Peter A. Wood, Simon Parsons, CrystEngComm, 2019, 21 4444, DOI: 10.1039/C9CE00388F

A million crystal structures: the whole is greater than the sum of its parts

Robin Taylor, Peter A. Wood, Chem. Rev., 2019, 119,16 9427, DOI: 10.1021/acs.chemrev.9b00155

Off-the-shelf DFT+D methods: are they now on-trend for organic molecular crystals?

Dawn Geatches, Ian Rosbottom, Richard L. Marchese Robinson, Peter Byrne, Phil Hasnip, Matt J. Probert, Dominik Jochym, Andrew Maloney, Kevin J. Roberts, J. Chem. Phys., 2019, 151 044106, DOI: 10.1063/1.5108829

Structure-based design of macrocycles in small-molecule drug discovery and simple metrics to identify opportunities for macrocyclization of small-molecule ligands

Maxwell Cummings, Sivakumar Sekharan, J. Med. Chem., 2019, 62 6843-6853, DOI: 10.1021/acs.jmedchem.8b01985

The CSD Drug Subset: The changing chemistry and crystallography of small molecule pharmaceuticals

Mathew J.Bryant, Simon N. Black, Helen Blade, Robert Docherty, Andrew G.P.Maloney, Stefan C.Taylor, J. Pharm. Sci., 2019, 108 1655-1662, DOI: 10.1016/j.xphs.2018.12.011