A smooth permittivity function for Poisson-Boltzmann solvation methods. - J. Andrew Grant; Barry T. Pickup; Anthony Nicholls (J. Comput. Chem., 2001)

Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects. - Walter Rocchia; Sundaram Sridharan; Anthony Nicholls; Emil Alexov; Alessandro Chiabrera; Barry Honig (J. Comput. Chem., 2002)

Multi-Platform Skeletal Visualisation and Reproduction in Stereolithography. - B. Magnanti; Anthony Nicholls; Roger A. Sayle (VAST, 2003)

Variable selection and model validation of 2D and 3D molecular descriptors>. - Anthony Nicholls; Norah E. MacCuish; John MacCuish (J. Comput. Aided Mol. Des., 2004)

Molecular shape and electrostatics in the encoding of relevant chemical information. - Anthony Nicholls; J. Andrew Grant (J. Comput. Aided Mol. Des., 2005)

Small Molecule Shape-Fingerprints. - James A. Haigh; Barry T. Pickup; J. Andrew Grant; Anthony Nicholls (J. Chem. Inf. Model., 2005)

Electrostatic evaluation of isosteric analogues. - Roger A. Sayle; Anthony Nicholls (J. Comput. Aided Mol. Des., 2006)

Lingos, Finite State Machines, and Fast Similarity Searching. - J. Andrew Grant; James A. Haigh; Barry T. Pickup; Anthony Nicholls; Roger A. Sayle (J. Chem. Inf. Model., 2006)

How to do an evaluation: pitfalls and traps. - Paul C. D. Hawkins; Gregory L. Warren; A. Geoffrey Skillman; Anthony Nicholls (J. Comput. Aided Mol. Des., 2008)

Recommendations for evaluation of computational methods. - Ajay N. Jain; Anthony Nicholls (J. Comput. Aided Mol. Des., 2008)

What do we know and when do we know it? - Anthony Nicholls (J. Comput. Aided Mol. Des., 2008)

Analysis of SM8 and Zap TK calculations and their geometric sensitivity. - Benjamin A. Ellingson; A. Geoffrey Skillman; Anthony Nicholls (J. Comput. Aided Mol. Des., 2010)

The SAMPL2 blind prediction challenge: introduction and overview. - Matthew T. Geballe; A. Geoffrey Skillman; Anthony Nicholls; J. Peter Guthrie; Peter J. Taylor (J. Comput. Aided Mol. Des., 2010)

SAMPL2 and continuum modeling. - Anthony Nicholls; Stanislaw Wlodek; J. Andrew Grant (J. Comput. Aided Mol. Des., 2010)

SAMPL2 challenge: prediction of solvation energies and tautomer ratios. - A. Geoffrey Skillman; Matthew T. Geballe; Anthony Nicholls (J. Comput. Aided Mol. Des., 2010)

Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions. - Jean-François Truchon; Anthony Nicholls; J. Andrew Grant; Radu I. Iftimie; Benoît Roux; Christopher I. Bayly (J. Comput. Chem., 2010)

The character of molecular modeling. - Anthony Nicholls (J. Comput. Aided Mol. Des., 2012)

Call for Papers: GRC, CADD, and statistics, and all that. - Anthony Nicholls (J. Comput. Aided Mol. Des., 2012)

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures. - Paul C. D. Hawkins; Anthony Nicholls (J. Chem. Inf. Model., 2012)

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK. - Benjamin A. Ellingson; Matthew T. Geballe; Stanislaw Wlodek; Christopher I. Bayly; A. Geoffrey Skillman; Anthony Nicholls (J. Comput. Aided Mol. Des., 2014)

JCAMD special series: statistics and molecular modeling. - Anthony Nicholls (J. Comput. Aided Mol. Des., 2014)

Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals. - Anthony Nicholls (J. Comput. Aided Mol. Des., 2014)

The statistics of virtual screening and lead optimization. - Mark McGann; Anthony Nicholls; Istvan J. Enyedy (J. Comput. Aided Mol. Des., 2015)

Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods. - Anthony Nicholls (J. Comput. Aided Mol. Des., 2016)

Statistics in molecular modeling: a summary. - Anthony Nicholls (J. Comput. Aided Mol. Des., 2016)

Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016. - Johann Gasteiger; Yvonne C. Martin; Anthony Nicholls; Tudor I. Oprea; Terry R. Stouch (J. Comput. Aided Mol. Des., 2018)

Virtual Screening in the Cloud: How Big Is Big Enough? - Christoph Grebner; Erik Malmerberg; Andrew Shewmaker; José Batista; Anthony Nicholls; Jens Sadowski (J. Chem. Inf. Model., 2020)

Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D. - Neha Vithani; She Zhang; Jeffrey P. Thompson; Lara A. Patel; Alex Demidov; Junchao Xia; Alexander Balaeff; Ahmet Mentes; Yelena A. Arnautova; Anna Kohlmann; J. David Lawson; Anthony Nicholls; et al. (J. Chem. Inf. Model., 2024)