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List of works by Anthony Nicholls

A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

scientific article (publication date: 10 March 2005)

Accurate Molecular Polarizabilities Based on Continuum Electrostatics ⬇️

scientific article published on September 9, 2008

Analysis of SM8 and Zap TK calculations and their geometric sensitivity

scientific article published on 30 April 2010

Can we share questions? Performance of questions from different question banks in a single medical school

scientific article

Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods

scientific article published on 4 March 2016

Conformer generation with OMEGA: learning from the data set and the analysis of failures

scientific article

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

scientific article published on 16 March 2014

Electrostatic evaluation of isosteric analogues

scientific article published in April 2006

Essential considerations for using protein-ligand structures in drug discovery.

scientific article published on 21 June 2012

Factors determining penetrance in familial atypical haemolytic uraemic syndrome

scientific article

Gaussian docking functions

scientific article (publication date: 2003)

How to do an evaluation: pitfalls and traps

scientific article published on 23 January 2008

Integrated Continuum Dielectric Approaches to treat Molecular Polarizability and the Condensed Phase: Refractive Index and Implicit Solvation

scientific article published on July 2009

Molecular Shape and Medicinal Chemistry: A Perspective

scientific article

Outcome of the First wwPDB/CCDC/D3R Ligand Validation Workshop

scientific article

Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

scientific article published on 24 January 2008

Recommendations for evaluation of computational methods

scientific article (publication date: 2008)

SAMPL2 and continuum modeling

scientific article published on 6 April 2010

Small molecule shape-fingerprints

scientific article published in May 2005

Statistics in molecular modeling: a summary

scientific article published on 21 March 2016

The character of molecular modeling ⬇️

scientific article published on December 17, 2011

The statistics of virtual screening and lead optimization

scientific article

Virtual Screening in the Cloud: How Big Is Big Enough?

scientific article published on 14 November 2019

What do we know and when do we know it?

scientific article

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