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2020 – today
- 2023
[j26]Benoit Baillif
, Jason C. Cole, Ilenia Giangreco, Patrick McCabe, Andreas Bender:
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations. J. Cheminformatics 15(1): 124 (2023)- [j25]Lawson T. Glasby, Rama Oktavian, Kewei Zhu, Joan L. Cordiner, Jason C. Cole, Peyman Z. Moghadam:
Augmented Reality for Enhanced Visualization of MOF Adsorbents. J. Chem. Inf. Model. 63(19): 5950-5955 (2023) - 2022
- [j24]Andreas Tosstorff, Markus G. Rudolph, Jason C. Cole, Michael Reutlinger, Christian Kramer, Hervé Schaffhauser, Agnès Nilly, Alexander Flohr, Bernd Kuhn:
A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios. J. Comput. Aided Mol. Des. 36(10): 753-765 (2022) - [j23]Mihaela D. Smilova, Peter R. Curran, Chris J. Radoux, Frank von Delft, Jason C. Cole, Anthony R. Bradley, Brian D. Marsden:
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins. J. Chem. Inf. Model. 62(2): 284-294 (2022) - 2021
- [j22]Ilenia Giangreco, Abhik Mukhopadhyay, Jason C. Cole:
Validation of a Field-Based Ligand Screener Using a Novel Benchmarking Data Set for Assessing 3D-Based Virtual Screening Methods. J. Chem. Inf. Model. 61(12): 5841-5852 (2021) - 2020
- [j21]Peter R. Curran, Chris J. Radoux, Mihaela D. Smilova, Richard A. Sykes, Alicia P. Higueruelo, Anthony R. Bradley, Brian D. Marsden, David R. Spring, Tom L. Blundell, Andrew R. Leach, William R. Pitt, Jason C. Cole:
Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design. J. Chem. Inf. Model. 60(4): 1911-1916 (2020) - [j20]Andreas Tosstorff, Jason C. Cole, Robin Taylor, Seth F. Harris, Bernd Kuhn:
Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization. J. Chem. Inf. Model. 60(12): 6595-6611 (2020)
2010 – 2019
- 2018
- [j19]Jason C. Cole, Oliver Korb, Patrick McCabe, Murray G. Read, Robin Taylor:
Knowledge-Based Conformer Generation Using the Cambridge Structural Database. J. Chem. Inf. Model. 58(3): 615-629 (2018) - 2016
- [j18]Jason C. Cole, Colin R. Groom, Oliver Korb, Patrick McCabe, Gregory P. Shields:
Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures. J. Chem. Inf. Model. 56(4): 652-661 (2016) - 2014
- [j17]Patrick McCabe, Oliver Korb, Jason C. Cole, Robin Taylor:
Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation. J. Cheminformatics 6(S-1): 10 (2014) - [j16]Patrick McCabe, Oliver Korb, Jason C. Cole:
Kernel Density Estimation Applied to Bond Length, Bond Angle, and Torsion Angle Distributions. J. Chem. Inf. Model. 54(5): 1284-1288 (2014) - [j15]Robin Taylor, Jason C. Cole, Oliver Korb, Patrick McCabe:
Knowledge-Based Libraries for Predicting the Geometric Preferences of Druglike Molecules. J. Chem. Inf. Model. 54(9): 2500-2514 (2014) - [j14]Ilenia Giangreco, Tjelvar S. G. Olsson, Jason C. Cole, Martin J. Packer:
Assessment of a Cambridge Structural Database-Driven Overlay Program. J. Chem. Inf. Model. 54(11): 3091-3098 (2014) - 2013
- [j13]Barbara Sander, Oliver Korb, Jason C. Cole, Jonathan W. Essex:
How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening. J. Cheminformatics 5(S-1): 7 (2013) - 2012
- [j12]Robin Taylor, Jason C. Cole, David A. Cosgrove, Eleanor J. Gardiner, Valerie J. Gillet, Oliver Korb:
Development and validation of an improved algorithm for overlaying flexible molecules. J. Comput. Aided Mol. Des. 26(4): 451-472 (2012) - [j11]John W. Liebeschuetz, Jason C. Cole, Oliver Korb:
Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test. J. Comput. Aided Mol. Des. 26(6): 737-748 (2012) - [j10]Barbara Sander, Oliver Korb, Jason C. Cole, Jonathan W. Essex:
The assessment of computationally derived protein ensembles in protein-ligand docking. J. Cheminformatics 4(S-1): 34 (2012) - [j9]Simon J. Cottrell, Tjelvar S. G. Olsson, Robin Taylor, Jason C. Cole, John W. Liebeschuetz:
Validating and Understanding Ring Conformations Using Small Molecule Crystallographic Data. J. Chem. Inf. Model. 52(4): 956-962 (2012) - [j8]Oliver Korb, Tjelvar S. G. Olsson, Simon Bowden, Richard J. Hall, Marcel L. Verdonk, John W. Liebeschuetz, Jason C. Cole:
Potential and Limitations of Ensemble Docking. J. Chem. Inf. Model. 52(5): 1262-1274 (2012) - 2011
- [j7]Oliver Korb, Patrick McCabe, Jason C. Cole:
The Ensemble Performance Index: An Improved Measure for Assessing Ensemble Pose Prediction Performance. J. Chem. Inf. Model. 51(11): 2915-2919 (2011) - 2010
- [j6]Oliver Korb, Simon Bowden, Tjelvar S. G. Olsson, David Frenkel, John W. Liebeschuetz, Jason C. Cole:
Ensemble docking revisited. J. Cheminformatics 2(S-1): 25 (2010) - [c1]Oliver Korb, Jason C. Cole:
Ant Colony Optimisation for Ligand Docking. ANTS Conference 2010: 72-83
2000 – 2009
- 2009
- [j5]Noel M. O'Boyle, John W. Liebeschuetz, Jason C. Cole:
Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking. J. Chem. Inf. Model. 49(8): 1871-1878 (2009) - [j4]Oliver Koch, Jason C. Cole, Peter Block, Gerhard Klebe:
Secbase: Database Module To Retrieve Secondary Structure Elements with Ligand Binding Motifs. J. Chem. Inf. Model. 49(10): 2388-2402 (2009) - 2004
- [j3]Ian J. Bruno, Jason C. Cole, Magnus Kessler, Jie Luo, W. D. Sam Motherwell, Lucy H. Purkis, Barry R. Smith, Robin Taylor, Richard I. Cooper, Stephanie E. Harris, A. Guy Orpen:
Retrieval of Crystallographically-Derived Molecular Geometry Information. J. Chem. Inf. Model. 44(6): 2133-2144 (2004)
1990 – 1999
- 1998
- [j2]Ian J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk:
IsoStar: A library of information about nonbonded interactions. J. Comput. Aided Mol. Des. 12(6): 525-537 (1998) - 1997
- [j1]Ian J. Bruno, Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Marcel L. Verdonk:
IsoStar: A library of information about nonbonded interactions. J. Comput. Aided Mol. Des. 11(6): 525-537 (1997)
Coauthor Index
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