Anthony Nicholls

Publication Activity (10 Years)

Years Active: 2001-2020
Publications (10 Years): 4

Top Topics

Statistical Modeling

Confidence Intervals

Virtual Screening

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Christoph Grebner, Erik Malmerberg, Andrew Shewmaker, José Batista, Anthony Nicholls, Jens Sadowski
Virtual Screening in the Cloud: How Big Is Big Enough? J. Chem. Inf. Model. 60 (9) (2020)
Johann Gasteiger, Yvonne C. Martin, Anthony Nicholls, Tudor I. Oprea, Terry R. Stouch
Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016. J. Comput. Aided Mol. Des. 32 (2) (2018)
Anthony Nicholls
Statistics in molecular modeling: a summary. J. Comput. Aided Mol. Des. 30 (4) (2016)
Anthony Nicholls
Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods. J. Comput. Aided Mol. Des. 30 (2) (2016)
Mark McGann, Anthony Nicholls, Istvan J. Enyedy
The statistics of virtual screening and lead optimization. J. Comput. Aided Mol. Des. 29 (10) (2015)
Anthony Nicholls
JCAMD special series: statistics and molecular modeling. J. Comput. Aided Mol. Des. 28 (9) (2014)
Anthony Nicholls
Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals. J. Comput. Aided Mol. Des. 28 (9) (2014)
Benjamin A. Ellingson, Matthew T. Geballe, Stanislaw Wlodek, Christopher I. Bayly, A. Geoffrey Skillman, Anthony Nicholls
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK. J. Comput. Aided Mol. Des. 28 (3) (2014)
Anthony Nicholls
The character of molecular modeling. J. Comput. Aided Mol. Des. 26 (1) (2012)
Anthony Nicholls
Call for Papers: GRC, CADD, and statistics, and all that. J. Comput. Aided Mol. Des. 26 (10) (2012)
Paul C. D. Hawkins, Anthony Nicholls
Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures. J. Chem. Inf. Model. 52 (11) (2012)
Benjamin A. Ellingson, A. Geoffrey Skillman, Anthony Nicholls
Analysis of SM8 and Zap TK calculations and their geometric sensitivity. J. Comput. Aided Mol. Des. 24 (4) (2010)
Jean-François Truchon, Anthony Nicholls, J. Andrew Grant, Radu I. Iftimie, Benoît Roux, Christopher I. Bayly
Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions. J. Comput. Chem. 31 (4) (2010)
A. Geoffrey Skillman, Matthew T. Geballe, Anthony Nicholls
SAMPL2 challenge: prediction of solvation energies and tautomer ratios. J. Comput. Aided Mol. Des. 24 (4) (2010)
Matthew T. Geballe, A. Geoffrey Skillman, Anthony Nicholls, J. Peter Guthrie, Peter J. Taylor
The SAMPL2 blind prediction challenge: introduction and overview. J. Comput. Aided Mol. Des. 24 (4) (2010)
Anthony Nicholls, Stanislaw Wlodek, J. Andrew Grant
SAMPL2 and continuum modeling. J. Comput. Aided Mol. Des. 24 (4) (2010)
Paul C. D. Hawkins, Gregory L. Warren, A. Geoffrey Skillman, Anthony Nicholls
How to do an evaluation: pitfalls and traps. J. Comput. Aided Mol. Des. 22 (3-4) (2008)
Ajay N. Jain, Anthony Nicholls
Recommendations for evaluation of computational methods. J. Comput. Aided Mol. Des. 22 (3-4) (2008)
Anthony Nicholls
What do we know and when do we know it? J. Comput. Aided Mol. Des. 22 (3-4) (2008)
Paul C. D. Hawkins, Gregory L. Warren, A. Geoffrey Skillman, Anthony Nicholls
How to do an evaluation: pitfalls and traps. J. Comput. Aided Mol. Des. 22 (3-4) (2008)
J. Andrew Grant, James A. Haigh, Barry T. Pickup, Anthony Nicholls, Roger A. Sayle
Lingos, Finite State Machines, and Fast Similarity Searching. J. Chem. Inf. Model. 46 (5) (2006)
Roger A. Sayle, Anthony Nicholls
Electrostatic evaluation of isosteric analogues. J. Comput. Aided Mol. Des. 20 (4) (2006)
Anthony Nicholls, J. Andrew Grant
Molecular shape and electrostatics in the encoding of relevant chemical information. J. Comput. Aided Mol. Des. 19 (9-10) (2005)
James A. Haigh, Barry T. Pickup, J. Andrew Grant, Anthony Nicholls
Small Molecule Shape-Fingerprints. J. Chem. Inf. Model. 45 (3) (2005)
Anthony Nicholls, Norah E. MacCuish, John MacCuish
Variable selection and model validation of 2D and 3D molecular descriptors>. J. Comput. Aided Mol. Des. 18 (7) (2004)
B. Magnanti, Anthony Nicholls, Roger A. Sayle
Multi-Platform Skeletal Visualisation and Reproduction in Stereolithography. VAST (2003)
Walter Rocchia, Sundaram Sridharan, Anthony Nicholls, Emil Alexov, Alessandro Chiabrera, Barry Honig
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. J. Comput. Chem. 23 (1) (2002)
J. Andrew Grant, Barry T. Pickup, Anthony Nicholls
A smooth permittivity function for Poisson-Boltzmann solvation methods. J. Comput. Chem. 22 (6) (2001)