Jason C. Cole

Publication Activity (10 Years)

Years Active: 1997-2023
Publications (10 Years): 9

Top Topics

Molecular Structure

Kernel Density Estimation

Top Venues

J. Chem. Inf. Model.

J. Cheminformatics

J. Comput. Aided Mol. Des.

Publications

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) (2023)
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) (2023)
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) (2022)
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) (2022)
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) (2021)
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) (2020)
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) (2020)
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) (2018)
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) (2016)
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) (2014)
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) (2014)
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) (2014)
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) (2014)
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) (2013)
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) (2012)
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) (2012)
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) (2012)
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) (2012)
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) (2012)
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) (2011)
Oliver Korb, Jason C. Cole
Ant Colony Optimisation for Ligand Docking. ANTS Conference (2010)
Oliver Korb, Simon Bowden, Tjelvar S. G. Olsson, David Frenkel, John W. Liebeschuetz, Jason C. Cole
Ensemble docking revisited. J. Cheminformatics 2 (S-1) (2010)
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) (2009)
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) (2009)
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) (2004)
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) (1998)
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) (1997)