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Anthony Nicholls
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2020 – today
- 2020
- [j27]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): 4274-4282 (2020)
2010 – 2019
- 2018
- [j26]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): 313-319 (2018) - 2016
- [j25]Anthony Nicholls
:
Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods. J. Comput. Aided Mol. Des. 30(2): 103-126 (2016) - [j24]Anthony Nicholls
:
Statistics in molecular modeling: a summary. J. Comput. Aided Mol. Des. 30(4): 279-280 (2016) - 2015
- [j23]Mark McGann, Anthony Nicholls, Istvan J. Enyedy:
The statistics of virtual screening and lead optimization. J. Comput. Aided Mol. Des. 29(10): 923-936 (2015) - 2014
- [j22]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): 289-298 (2014) - [j21]Anthony Nicholls:
JCAMD special series: statistics and molecular modeling. J. Comput. Aided Mol. Des. 28(9): 885-886 (2014) - [j20]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): 887-918 (2014) - 2012
- [j19]Anthony Nicholls:
The character of molecular modeling. J. Comput. Aided Mol. Des. 26(1): 103-105 (2012) - [j18]Anthony Nicholls:
Call for Papers: GRC, CADD, and statistics, and all that. J. Comput. Aided Mol. Des. 26(10): 1097-1099 (2012) - [j17]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): 2919-2936 (2012) - 2010
- [j16]A. Geoffrey Skillman, Matthew T. Geballe, Anthony Nicholls:
SAMPL2 challenge: prediction of solvation energies and tautomer ratios. J. Comput. Aided Mol. Des. 24(4): 257-258 (2010) - [j15]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): 259-279 (2010) - [j14]Anthony Nicholls, Stanislaw Wlodek, J. Andrew Grant:
SAMPL2 and continuum modeling. J. Comput. Aided Mol. Des. 24(4): 293-306 (2010) - [j13]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): 335-342 (2010) - [j12]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): 811-824 (2010)
2000 – 2009
- 2008
- [j11]Ajay N. Jain, Anthony Nicholls:
Recommendations for evaluation of computational methods. J. Comput. Aided Mol. Des. 22(3-4): 133-139 (2008) - [j10]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): 179-190 (2008) - [j9]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): 191-192 (2008) - [j8]Anthony Nicholls:
What do we know and when do we know it? J. Comput. Aided Mol. Des. 22(3-4): 239-255 (2008) - 2006
- [j7]Roger A. Sayle
, Anthony Nicholls:
Electrostatic evaluation of isosteric analogues. J. Comput. Aided Mol. Des. 20(4): 191-208 (2006) - [j6]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): 1912-1918 (2006) - 2005
- [j5]Anthony Nicholls, J. Andrew Grant:
Molecular shape and electrostatics in the encoding of relevant chemical information. J. Comput. Aided Mol. Des. 19(9-10): 661-686 (2005) - [j4]James A. Haigh, Barry T. Pickup
, J. Andrew Grant, Anthony Nicholls:
Small Molecule Shape-Fingerprints. J. Chem. Inf. Model. 45(3): 673-684 (2005) - 2004
- [j3]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): 451-474 (2004) - 2003
- [c1]B. Magnanti, Anthony Nicholls, Roger A. Sayle:
Multi-Platform Skeletal Visualisation and Reproduction in Stereolithography. VAST 2003: 89-92 - 2002
- [j2]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): 128-137 (2002) - 2001
- [j1]J. Andrew Grant, Barry T. Pickup
, Anthony Nicholls:
A smooth permittivity function for Poisson-Boltzmann solvation methods. J. Comput. Chem. 22(6): 608-640 (2001)
Coauthor Index
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