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List of works by Patrick McCabe

Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

article published in 2018

Generation of crystal structures using known crystal structures as analogues

scientific article published on 16 July 2016

Kernel density estimation applied to bond length, bond angle, and torsion angle distributions.

scientific article

Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation.

scientific article published on 11 March 2014

Knowledge-Based Conformer Generation Using the Cambridge Structural Database

scientific article published on 9 February 2018

Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures

scientific article

Knowledge-based libraries for predicting the geometric preferences of druglike molecules.

scientific article

Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

scholarly article by Clare F. Macrae et al published 8 March 2008 in Journal of Applied Crystallography

New software for searching the Cambridge Structural Database and visualizing crystal structures

scholarly article by Ian J. Bruno et al published June 2002 in Acta Crystallographica Section B: Structural Science

New software for statistical analysis of Cambridge Structural Database data

scientific article

Report on the sixth blind test of organic crystal structure prediction methods

scientific article

The ensemble performance index: an improved measure for assessing ensemble pose prediction performance.

scientific article published on 21 October 2011

Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules

scientific article published on 11 September 2017

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