Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test von Liebeschuetz, John W., Cole, Jason C., Korb, Oliver

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The Good, the Bad, and the Twisted Revisited: An Analysis of Ligand Geometry in Highly Resolved Protein–Ligand X‑ray Structures von Liebeschuetz, John W

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Potential and Limitations of Ensemble Docking von Korb, Oliver, Olsson, Tjelvar S. G., Bowden, Simon J., Hall, Richard J., Verdonk, Marcel L., Liebeschuetz, John W., Cole, Jason C.

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Testing Assumptions and Hypotheses for Rescoring Success in Protein−Ligand Docking von O’Boyle, Noel M, Liebeschuetz, John W, Cole, Jason C

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New active leads for tuberculosis booster drugs by structure-based drug discovery von Tatum, Natalie J, Liebeschuetz, John W, Cole, Jason C, Frita, Rosangela, Herledan, Adrien, Baulard, Alain R, Willand, Nicolas, Pohl, Ehmke

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Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase‑2 (SHP2) von Day, James E. H., Berdini, Valerio, Castro, Joan, Chessari, Gianni, Davies, Thomas G., Day, Philip J., St. Denis, Jeffrey D., Fujiwara, Hideto, Fukaya, Satoshi, Hamlett, Christopher C. F., Hearn, Keisha, Hiscock, Steven D., Holvey, Rhian S., Ito, Satoru, Kandola, Navrohit, Kodama, Yasuo, Liebeschuetz, John W., Martins, Vanessa, Matsuo, Kenichi, Mortenson, Paul N., Muench, Sandra, Nakatsuru, Yoko, Ochiiwa, Hiroaki, Palmer, Nicholas, Peakman, Torren, Price, Amanda, Reader, Michael, Rees, David C., Rich, Sharna J., Shah, Alpesh, Shibata, Yoshihiro, Smyth, Tomoko, Twigg, David G., Wallis, Nicola G., Williams, Glyn, Wilsher, Nicola E., Woodhead, Andrew, Shimamura, Tadashi, Johnson, Christopher N.

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Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of β‑Glucocerebrosidase von Palmer, Nick, Agnew, Christopher, Benn, Caroline, Buffham, William J., Castro, Joan N., Chessari, Gianni, Clark, Mellissa, Cons, Benjamin D., Coyle, Joseph E., Dawson, Lee A., Hamlett, Christopher C. F., Hodson, Charlotte, Holding, Finn, Johnson, Christopher N., Liebeschuetz, John W., Mahajan, Pravin, McCarthy, James M., Murray, Christopher W., O’Reilly, Marc, Peakman, Torren, Price, Amanda, Rapti, Magdalini, Reeks, Judith, Schöpf, Patrick, St-Denis, Jeffrey D., Valenzano, Chiara, Wallis, Nicola G., Walser, Reto, Weir, Heather, Wilsher, Nicola E., Woodhead, Andrew, Bento, Carla F., Tisi, Dominic

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Systematic conformational bias in small-molecule crystal structures is rare and explicable von Cruz-Cabeza, Aurora J, Liebeschuetz, John W, Allen, Frank H

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The Hydrogen Bond Environments of 1H-Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole–Carboxylic Acid Bioisosterism von Allen, Frank H, Groom, Colin R, Liebeschuetz, John W, Bardwell, David A, Olsson, Tjelvar S.G, Wood, Peter A

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Evaluating docking programs: keeping the playing field level von Liebeschuetz, John W.

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Structural and docking studies of potent ethionamide boosters von Tatum, Natalie J., Villemagne, Baptiste, Willand, Nicolas, Deprez, Benoit, Liebeschuetz, John W., Baulard, Alain R., Pohl, Ehmke

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Validating and Understanding Ring Conformations Using Small Molecule Crystallographic Data von Cottrell, Simon J, Olsson, Tjelvar S. G, Taylor, Robin, Cole, Jason C, Liebeschuetz, John W

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PRO_SELECT:  Combining Structure-Based Drug Design and Array-Based Chemistry for Rapid Lead Discovery. 2. The Development of a Series of Highly Potent and Selective Factor Xa Inhib... von Liebeschuetz, John W, Jones, Stuart D, Morgan, Phillip J, Murray, Chris W, Rimmer, Andrew D, Roscoe, Jonathan M. E, Waszkowycz, Bohdan, Welsh, Pauline M, Wylie, William A, Young, Stephen C, Martin, Harry, Mahler, Jacqui, Brady, Leo, Wilkinson, Kay

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The Hydrogen Bond Environments of 1 H -Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole–Carboxylic Acid Bioisosterism von Allen, Frank H., Groom, Colin R., Liebeschuetz, John W., Bardwell, David A., Olsson, Tjelvar S.G., Wood, Peter A.

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A four component coupling strategy for the synthesis of d-phenylglycinamide-derived non-covalent factor Xa inhibitors von Sheehan, Scott M., Masters, John J., Wiley, Michael R., Young, Stephen C., Liebeschuetz, John W., Jones, Stuart D., Murray, Christopher W., Franciskovich, Jeffrey B., Engel, David B., Weber, Wayne W., Marimuthu, Jothirajah, Kyle, Jeffrey A., Smallwood, Jeffrey K., Farmen, Mark W., Smith, Gerald F.

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New active leads for tuberculosis booster drugs by structure-based drug discoveryElectronic supplementary information (ESI) available: Computational and experimental detail, list o... von Tatum, Natalie J, Liebeschuetz, John W, Cole, Jason C, Frita, Rosangela, Herledan, Adrien, Baulard, Alain R, Willand, Nicolas, Pohl, Ehmke

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Investigation of the terminal P4 domain in a series of d-phenylglycinamide-based factor Xa inhibitors von Franciskovich, Jeffry B., Masters, John J., Weber, Wayne W., Klimkowski, Valentine J., Chouinard, Michael, Sipes, Philip R., Johnson, Lea M., Snyder, David W., Chastain, Marcia K., Craft, Trelia J., Towner, Richard D., Gifford-Moore, Donetta S., Froelich, Larry L., Smallwood, Jeffrey K., Foster, Ronald S., Smith, Gerald F., Liebeschuetz, John W., Murray, Christopher W., Young, Stephen C.

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The design of phenylglycine containing benzamidine carboxamides as potent and selective inhibitors of factor Xa von Jones, Stuart D, Liebeschuetz, John W, Morgan, Phillip J, Murray, Christopher W, Rimmer, Andrew D, Roscoe, Jonathan M.E, Waszkowycz, Bohdan, Welsh, Pauline M, Wylie, William A, Young, Stephen C, Martin, Harry, Mahler, Jacqui, Brady, Leo, Wilkinson, Kay

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Rationally Designed Guanidine and Amidine Fungicides von Liebeschuetz, John W., Katz, Ruth B., Duriatti, Albert D., Arnold, Mary L.

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Origin of stereofacial selectivity in electrophilic additions to methylenecyclohexanes and methylenedioxanes. A theoretical and experimental study von Hudec, John, Huke, Jerry, Liebeschuetz, John W.

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