2004 |
16 | EE | Marcel L. Verdonk,
Valerio Berdini,
Michael J. Hartshorn,
Wijnand T. M. Mooij,
Christopher W. Murray,
Richard D. Taylor,
Paul Watson II:
Virtual Screening Using Protein-Ligand Docking: Avoiding Artificial Enrichment.
Journal of Chemical Information and Modeling 44(3): 793-806 (2004) |
2002 |
15 | EE | Christopher W. Murray,
Marcel L. Verdonk:
The consequences of translational and rotational entropy lost by small molecules on binding to proteins.
Journal of Computer-Aided Molecular Design 16(10): 741-753 (2002) |
14 | EE | Louise Birch,
Christopher W. Murray,
Michael J. Hartshorn,
Ian J. Tickle,
Marcel L. Verdonk:
Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase.
Journal of Computer-Aided Molecular Design 16(12): 855-869 (2002) |
2000 |
13 | EE | Carol A. Baxter,
Christopher W. Murray,
Bohdan Waszkowycz,
Jin Li,
Richard A. Sykes,
Richard G. A. Bone,
Tim D. J. Perkins,
William Wylie:
New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases.
Journal of Chemical Information and Computer Sciences 40(2): 254-262 (2000) |
1999 |
12 | EE | Christopher W. Murray,
Carol A. Baxter,
A. David Frenkel:
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase.
Journal of Computer-Aided Molecular Design 13(6): 547-562 (1999) |
1998 |
11 | EE | Christopher W. Murray,
Timothy R. Auton,
Matthew D. Eldridge:
Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model.
Journal of Computer-Aided Molecular Design 12(5): 503-519 (1998) |
1997 |
10 | EE | Christopher W. Murray,
David E. Clark,
Timothy R. Auton,
Michael A. Firth,
Jin Li,
Richard A. Sykes,
Bohdan Waszkowycz,
David R. Westhead,
Stephen C. Young:
PRO_SELECT: Combining structure-based drug design and combinatorial chemistry for rapid lead discovery. 1. Technology.
Journal of Computer-Aided Molecular Design 11(2): 193-207 (1997) |
9 | EE | David R. Westhead,
David E. Clark,
Christopher W. Murray:
A comparison of heuristic search algorithms for molecular docking.
Journal of Computer-Aided Molecular Design 11(3): 209-228 (1997) |
8 | EE | Matthew D. Eldridge,
Christopher W. Murray,
Timothy R. Auton,
Gaia Valeria Paolini,
Roger P. Mee:
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.
Journal of Computer-Aided Molecular Design 11(5): 425-445 (1997) |
1996 |
7 | EE | David E. Clark,
Michael A. Firth,
Christopher W. Murray:
MOLMAKER: De Novo Generation of 3D Databases for Use in Drug Design.
Journal of Chemical Information and Computer Sciences 36(1): 137-145 (1996) |
6 | | David E. Clark,
David R. Westhead,
Richard A. Sykes,
Christopher W. Murray:
Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits.
Journal of Computer-Aided Molecular Design 10(5): 397-416 (1996) |
1995 |
5 | | David E. Clark,
Christopher W. Murray:
PRO_LIGAND: An Approach to de Novo Molecular Design, 5. Tools for the Analysis of Generated Structures.
Journal of Chemical Information and Computer Sciences 35(5): 914-923 (1995) |
4 | | David E. Clark,
David Frenkel,
Stephen A. Levy,
Jin Li,
Christopher W. Murray,
Barry Robson,
Bohdan Waszkowycz,
David R. Westhead:
PRO_LIGAND: An approach to de novo molecular design. 1. Application to the design of organic molecules.
Journal of Computer-Aided Molecular Design 9(1): 13-32 (1995) |
3 | | David R. Westhead,
David E. Clark,
David Frenkel,
Jin Li,
Christopher W. Murray,
Barry Robson,
Bohdan Waszkowycz:
PRO_LIGAND: An approach to de novo molecular design. 3. A genetic algorithm for structure refinement.
Journal of Computer-Aided Molecular Design 9(2): 139-148 (1995) |
2 | | David Frenkel,
David E. Clark,
Jin Li,
Christopher W. Murray,
Barry Robson,
Bohdan Waszkowycz,
David R. Westhead:
PRO_LIGAND: An approach to de novo molecular design. 4. Application to the design of peptides.
Journal of Computer-Aided Molecular Design 9(3): 213-225 (1995) |
1 | | Christopher W. Murray,
David E. Clark,
Deirdre G. Byrne:
PRO_LIGAND: An approach to de novo molecular design. 6. Flexible fitting in the design of peptides.
Journal of Computer-Aided Molecular Design 9(5): 381-395 (1995) |