Anthony Nicholls

发表

SAMPL2 and continuum modeling

J. Andrew Grant, Anthony Nicholls, Stanislaw Wlodek, 2010, J. Comput. Aided Mol. Des..

Analysis of SM8 and Zap TK calculations and their geometric sensitivity

Anthony Nicholls, Benjamin A. Ellingson, A. Geoffrey Skillman, 2010, J. Comput. Aided Mol. Des..

How to do an evaluation: pitfalls and traps

Anthony Nicholls, A. Geoffrey Skillman, Paul C. D. Hawkins, 2008, J. Comput. Aided Mol. Des..

A smooth permittivity function for Poisson–Boltzmann solvation methods

J. Andrew Grant, Barry T. Pickup, Anthony Nicholls, 2001, J. Comput. Chem..

SAMPL2 challenge: prediction of solvation energies and tautomer ratios

Anthony Nicholls, A. Geoffrey Skillman, Matthew T. Geballe, 2010, J. Comput. Aided Mol. Des..

‘Trident’, ‘Quadrant’ and the Moscow Conference of Foreign Ministers

Anthony Nicholls, John Wheeler-Bennett, 1972 .

What do we know and when do we know it?

Anthony Nicholls, A. Nicholls, 2008, J. Comput. Aided Mol. Des..

Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals

Anthony Nicholls, A. Nicholls, 2014, Journal of Computer-Aided Molecular Design.

Electrostatic evaluation of isosteric analogues

Roger A. Sayle, Anthony Nicholls, 2006, J. Comput. Aided Mol. Des..

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

Anthony Nicholls, A. Nicholls, 2016, Journal of Computer-Aided Molecular Design.

What do we know?: simple statistical techniques that help.

Anthony Nicholls, A. Nicholls, 2011, Methods in molecular biology.

Kenneth William Humphreys (1916-1994), In Memoriam

Anthony Nicholls, 1995 .

The statistics of virtual screening and lead optimization

Mark McGann, Anthony Nicholls, Istvan J. Enyedy, 2015, Journal of Computer-Aided Molecular Design.

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

Emil Alexov, Barry Honig, Anthony Nicholls, 2002, J. Comput. Chem..

Lingos, Finite State Machines, and Fast Similarity Searching

Roger A. Sayle, J. Andrew Grant, Barry T. Pickup, 2006, J. Chem. Inf. Model..

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

Anthony Nicholls, Paul C. D. Hawkins, P. Hawkins, 2012, J. Chem. Inf. Model..

The character of molecular modeling

Anthony Nicholls, 2011, Journal of Computer-Aided Molecular Design.

Multi-Platform Skeletal Visualisation and Reproduction in Stereolithography

Roger A. Sayle, Anthony Nicholls, B. Magnanti, 2003, VAST.

The SAMPL2 blind prediction challenge: introduction and overview

Anthony Nicholls, A. Geoffrey Skillman, Matthew T. Geballe, 2010, J. Comput. Aided Mol. Des..

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

Anthony Nicholls, Thanh D Do, Gregory L Warren, 2012, Drug discovery today.

Recommendations for evaluation of computational methods

Ajay N. Jain, Anthony Nicholls, A. Nicholls, 2008, J. Comput. Aided Mol. Des..

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

Christopher I. Bayly, Anthony Nicholls, Stanislaw Wlodek, 2014, Journal of Computer-Aided Molecular Design.

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

Anthony Nicholls, John MacCuish, Norah E. MacCuish, 2004, J. Comput. Aided Mol. Des..

Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016

Tudor I. Oprea, Johann Gasteiger, Terry R. Stouch, 2018, Journal of Computer-Aided Molecular Design.

STABILITY IN MOLECULAR FINGERPRINT COMPARISON

Anthony Nicholls, Brian Kelley, B. Kelley, 2013 .

JCAMD special series: statistics and molecular modeling

Anthony Nicholls, 2014, Journal of Computer-Aided Molecular Design.

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

Anthony Nicholls, 2012, Journal of Computer-Aided Molecular Design.

Small Molecule Shape-Fingerprints

J. Andrew Grant, Barry T. Pickup, Anthony Nicholls, 2005, J. Chem. Inf. Model..

The SAMP1 solvation challenge: further lessons regarding the pitfalls of parametrization.

Anthony Nicholls, Stanislaw Wlodek, J. A. Grant, 2009, The journal of physical chemistry. B.

Electrostatic contributions to solvation energies: comparison of free energy perturbation and continuum calculations

Anna Tempczyk, Barry Honig, Anthony Nicholls, 1991 .

Validation of Poisson-Boltzmann Electrostatic Potential Fields in 3D QSAR: A CoMFA Study on Multiple Datasets

Sharangdhar S. Phatak, J. Andrew Grant, Anthony Nicholls, 2003 .

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

Benoît Roux, Anthony Nicholls, Jean-François Truchon, 2009, Journal of chemical theory and computation.

Application of the Gaussian dielectric boundary in Zap to the prediction of protein pKa values

Anthony Nicholls, J. Word, A. Nicholls, 2011, Proteins.

Automated ligand refinement with a combined force field and shape potential

Anthony Nicholls, Stanislaw Wlodek, A. G. Skillman, 2006 .

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

David L Mobley, Vijay S Pande, Anthony Nicholls, 2008, Journal of medicinal chemistry.

Accurate Molecular Polarizabilities Based on Continuum Electrostatics.

Benoît Roux, Anthony Nicholls, Jean-François Truchon, 2008, Journal of chemical theory and computation.

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

Haruki Nakamura, Evan Bolton, Zukang Feng, 2016, Structure.