Publications co-authored with James Melville

11. Hussain, A., Melville, J.L. & Hirst, J.D., Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin. J. Comput.-Aided Mol. Des., 24, 42005 (2010).
DOI: http://dx.doi.org/10.1007/s10822-009-9307-y
10. Melville, J.L., Burke, E.K. & Hirst, J.D., Machine Learning in Virtual Screening. Comb. Chem. & High Thr. Scr., 12, 332–343 (2009).
DOI: http://dx.doi.org/10.2174/138620709788167980
9. Melville, J.L., Moal, I.H., Baker-Glenn, C., Shaw, P.E, Pattenden, G. & Hirst, J.D., The Structural Determinants of Macrolide-Actin Binding: In Silico Insights. Biophys. J., 92, 3862–3867 (2007).
DOI: http://dx.doi.org/10.1529/biophysj.106.103580
8. Melville, J.L. & Hirst, J.D., TMACC: Interpretable Correlation Descriptors for Quantitative Structure-Activity Relationships. J. Chem. Inf. Mod., 47, 626–634 (2007).
DOI: http://dx.doi.org/10.1021/ci6004178

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7. Dryden, I.L., Hirst, J.D. & Melville, J.L., Statistical analysis of unlabelled points: comparing molecules in cheminformatics. Biometrics, 63, 237–251 (2007).
DOI: http://dx.doi.org/10.1111/j.1541-0420.2006.00622.x
6. Bruce, C.L., Melville, J.L., Pickett, S.D & Hirst, J.D., Contemporary QSAR Classifiers Compared. J. Chem. Inf. Mod., 47, 219–227 (2007).
DOI: http://dx.doi.org/10.1021/ci600332j

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5. Melville, J.L., Riley, J.F. & Hirst, J.D., Similarity by Compression. J. Chem. Inf. Mod., 47, 25–33 (2007).
DOI: http://dx.doi.org/10.1021/ci600384z

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4. Melville, J.L., Lovelock, K.J.R., Wilson, C., Allbutt, B., Burke, E.K., Lygo, B. & Hirst, J.D., Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure-Selectivity Relationships. J. Chem. Inf. Mod., 45, 971–981 (2005).
DOI: http://dx.doi.org/10.1021/ci050051l
3. Lygo, B., Andrews, B.I., Hirst, J.D., Melville, J.L., Peterson, J.A. & Slack, D., Rapid screening of cinchona alkaloid derived phase-transfer catalysts. Application in the optimization of a glycine imine alkylation. Chim Oggi, 22(9), 41920 (2004).
DOI: http://dx.doi.org/10.1002/chin.200549258
2. Melville, J.L. & Hirst, J.D., On the stability of CoMFA models. J. Chem. Inf. Comput. Sci., 44, 1294–1300 (2004).
DOI: http://dx.doi.org/10.1021/ci049944o
1. Melville, J.L., Andrews, B.I., Lygo, B. & Hirst, J.D., Computational screening of combinatorial catalyst libraries. Chem. Comm., 12, 1410–1411 (2004).
DOI: http://dx.doi.org/10.1039/b402378a

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