Anthony Nicholls

29 papers Journal 28Unranked 1

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS J. Chem. Inf. Model. 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
2020	J	`jnl`	Virtual Screening in the Cloud: How Big Is Big Enough? J. Chem. Inf. Model. Christoph Grebner, Erik Malmerberg, Andrew Shewmaker, José Batista, Anthony Nicholls, Jens Sadowski
2018	J	`jnl`	Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952-2016. J. Comput. Aided Mol. Des. Johann Gasteiger, Yvonne C. Martin, Anthony Nicholls, Tudor I. Oprea, Terry R. Stouch
2016	J	`jnl`	Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods. J. Comput. Aided Mol. Des. Anthony Nicholls
2016	J	`jnl`	Statistics in molecular modeling: a summary. J. Comput. Aided Mol. Des. Anthony Nicholls
2015	J	`jnl`	The statistics of virtual screening and lead optimization. J. Comput. Aided Mol. Des. Mark McGann, Anthony Nicholls, Istvan J. Enyedy
2014	J	`jnl`	Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals. J. Comput. Aided Mol. Des. Anthony Nicholls
2014	J	`jnl`	Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK. J. Comput. Aided Mol. Des. Benjamin A. Ellingson, Matthew T. Geballe, Stanislaw Wlodek, Christopher I. Bayly, A. Geoffrey Skillman, Anthony Nicholls
2014	J	`jnl`	JCAMD special series: statistics and molecular modeling. J. Comput. Aided Mol. Des. Anthony Nicholls
2012	J	`jnl`	Call for Papers: GRC, CADD, and statistics, and all that. J. Comput. Aided Mol. Des. Anthony Nicholls
2012	J	`jnl`	Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures. J. Chem. Inf. Model. Paul C. D. Hawkins, Anthony Nicholls
2012	J	`jnl`	The character of molecular modeling. J. Comput. Aided Mol. Des. Anthony Nicholls
2010	J	`jnl`	Analysis of SM8 and Zap TK calculations and their geometric sensitivity. J. Comput. Aided Mol. Des. Benjamin A. Ellingson, A. Geoffrey Skillman, Anthony Nicholls
2010	J	`jnl`	SAMPL2 and continuum modeling. J. Comput. Aided Mol. Des. Anthony Nicholls, Stanislaw Wlodek, J. Andrew Grant
2010	J	`jnl`	SAMPL2 challenge: prediction of solvation energies and tautomer ratios. J. Comput. Aided Mol. Des. A. Geoffrey Skillman, Matthew T. Geballe, Anthony Nicholls
2010	J	`jnl`	The SAMPL2 blind prediction challenge: introduction and overview. J. Comput. Aided Mol. Des. Matthew T. Geballe, A. Geoffrey Skillman, Anthony Nicholls, J. Peter Guthrie, Peter J. Taylor
2010	J	`jnl`	Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions. J. Comput. Chem. Jean-François Truchon, Anthony Nicholls, J. Andrew Grant, Radu I. Iftimie, Benoît Roux, Christopher I. Bayly
2008	J	`jnl`	How to do an evaluation: pitfalls and traps. J. Comput. Aided Mol. Des. Paul C. D. Hawkins, Gregory L. Warren, A. Geoffrey Skillman, Anthony Nicholls
2008	J	`jnl`	How to do an evaluation: pitfalls and traps. J. Comput. Aided Mol. Des. Paul C. D. Hawkins, Gregory L. Warren, A. Geoffrey Skillman, Anthony Nicholls
2008	J	`jnl`	Recommendations for evaluation of computational methods. J. Comput. Aided Mol. Des. Ajay N. Jain, Anthony Nicholls
2008	J	`jnl`	What do we know and when do we know it? J. Comput. Aided Mol. Des. Anthony Nicholls
2006	J	`jnl`	Electrostatic evaluation of isosteric analogues. J. Comput. Aided Mol. Des. Roger A. Sayle, Anthony Nicholls
2006	J	`jnl`	Lingos, Finite State Machines, and Fast Similarity Searching. J. Chem. Inf. Model. J. Andrew Grant, James A. Haigh, Barry T. Pickup, Anthony Nicholls, Roger A. Sayle
2005	J	`jnl`	Molecular shape and electrostatics in the encoding of relevant chemical information. J. Comput. Aided Mol. Des. Anthony Nicholls, J. Andrew Grant
2005	J	`jnl`	Small Molecule Shape-Fingerprints. J. Chem. Inf. Model. James A. Haigh, Barry T. Pickup, J. Andrew Grant, Anthony Nicholls
2004	J	`jnl`	Variable selection and model validation of 2D and 3D molecular descriptors>. J. Comput. Aided Mol. Des. Anthony Nicholls, Norah E. MacCuish, John MacCuish
2003	—	`conf`	Multi-Platform Skeletal Visualisation and Reproduction in Stereolithography. VAST B. Magnanti, Anthony Nicholls, Roger A. Sayle
2002	J	`jnl`	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. Walter Rocchia, Sundaram Sridharan, Anthony Nicholls, Emil Alexov, Alessandro Chiabrera, Barry Honig
2001	J	`jnl`	A smooth permittivity function for Poisson-Boltzmann solvation methods. J. Comput. Chem. J. Andrew Grant, Barry T. Pickup, Anthony Nicholls