Anthony Nicholls

According to our database, Anthony Nicholls authored at least 28 papers between 2001 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

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, A. Geoffrey Skillman, David N. LeBard

J. Chem. Inf. Model., 2024

2020

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

2018

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

2016

Statistics in molecular modeling: a summary.

Anthony Nicholls

J. Comput. Aided Mol. Des., 2016

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

Anthony Nicholls

J. Comput. Aided Mol. Des., 2016

2015

The statistics of virtual screening and lead optimization.

Mark McGann, Anthony Nicholls, Istvan J. Enyedy

J. Comput. Aided Mol. Des., 2015

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

JCAMD special series: statistics and molecular modeling.

Anthony Nicholls

J. Comput. Aided Mol. Des., 2014

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

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

Call for Papers: GRC, CADD, and statistics, and all that.

Anthony Nicholls

J. Comput. Aided Mol. Des., 2012

The character of molecular modeling.

Anthony Nicholls

J. Comput. Aided Mol. Des., 2012

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

SAMPL2 challenge: prediction of solvation energies and tautomer ratios.

A. Geoffrey Skillman, Matthew T. Geballe, Anthony Nicholls

J. Comput. Aided Mol. Des., 2010

SAMPL2 and continuum modeling.

Anthony Nicholls, Stanislaw Wlodek, J. Andrew Grant

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

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

2008

What do we know and when do we know it?

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

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

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

Electrostatic evaluation of isosteric analogues.

Roger A. Sayle, Anthony Nicholls

J. Comput. Aided Mol. Des., 2006

2005

Small Molecule Shape-Fingerprints.

James A. Haigh, Barry T. Pickup, J. Andrew Grant, Anthony Nicholls

J. Chem. Inf. Model., 2005

Molecular shape and electrostatics in the encoding of relevant chemical information.

Anthony Nicholls, J. Andrew Grant

J. Comput. Aided Mol. Des., 2005

2004

Variable selection and model validation of 2D and 3D molecular descriptors>.

Anthony Nicholls, Norah E. MacCuish, John MacCuish

J. Comput. Aided Mol. Des., 2004

2003

Multi-Platform Skeletal Visualisation and Reproduction in Stereolithography.

B. Magnanti, Anthony Nicholls, Roger A. Sayle

Proceedings of the 4th International Symposium on Virtual Reality, 2003

2002

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

2001

A smooth permittivity function for Poisson-Boltzmann solvation methods.

J. Andrew Grant, Barry T. Pickup, Anthony Nicholls

J. Comput. Chem., 2001