BibliographyΒΆ

Bartlett-1994

Lauri, G. and Bartlett, P.A., CAVEAT: A Program to Facilitate the Design of Organic Molecules, J. Comp.-Aided Mol. Design, Vol. 8, pp 51-66, 1994.

Bento-2014

Bento, A.P., Gaulton, A., Hersey, A., Bellis, L.J., Chambers, J., Davies, M., Kruger, F.A., Light, Y., Mak, L., McGlinchey, S., Nowotka, M., Papadatos, G., Santos, R., Overington, J.P., The ChEMBL bioactivity database: an update., Nucleic Acids Res., 42:1083-1090, 2014.

Bertz-1981

Bertz, S., The first general index of molecular complexity, Journal of the American Chemical Society, 103:3599, 1981.

Bertz-1982

Bertz, S., Convergence, Molecular Complexity, and Synthetic Analysis, Journal of the American Chemical Society, 104:5801-5803, 1982.

Boda-2007

Boda, K., Seidel, Th., Gasteiger, J., Structure and reaction- based evaluation of synthetic accessibility, Journal of Computer-Aided Molecular Design, 21:311-325, 2007.

Brown-2008

Brown, S., Muchmore, S., Belief curves for Tanimoto combo and electrostatic Tanimoto combo, Personal Communication, 2008.

Chen-2003

Chen, X. and Wang, W., The Use of Bioisosteric Groups in Lead Optimization, Annual Reports in Medicinal Chemistry, #38, Elsevier, Inc., 2003.

Brood-Grant-2007

J.A. Grant, B.T. Pickup, M.J. Sykes, C.A. Kitchen and A. Nicholls, A Simple Formula for Dielectric Polarization Energies: The Sheffield Solvation Model, Chem. Phys. Letters, Vol. 441, pp. 163-166, 2007.

Hajduk-2007

Hajduk, P., Greer, J., A decade of fragment-based drug design: strategic advances and lessons learned, Nature Reviews Drug Discovery, 6:211-219, 2007.

Brood-Halgren-1996-1

T.A. Halgren, Merck Molecular Force Field: I. Basis, Form, Scope, Parameterization and Performance of MMFF94, Journal of Computational Chemistry, Vol. 17, No. 5, pp. 490-519, 1996.

Brood-Halgren-1996-2

T.A. Halgren, Merck Molecular Force Field: II. MMFF94 van der Waals and Electrostatic Parameters for Intermolecular Interactions, Journal of Computational Chemistry, Vol. 17, No. 5, pp. 520-552, 1996.

Brood-Halgren-1996-3

T.A. Halgren, Merck Molecular Force Field: III. Molecular Geometries and Vibrational Frequencies, Journal of Computational Chemistry, Vol. 17, No. 5, pp. 553-586, 1996.

Brood-Halgren-1996-4

T.A. Halgren, Merck Molecular Force Field: IV. Conformational Energies and Geometries for MMFF94, Journal of Computational Chemistry, Vol. 17, No. 5, pp. 587-615, 1996.

Brood-Halgren-1996-5

T.A. Halgren, Merck Molecular Force Field: V. Extension of MMFF94 using Experimental Data, Additional Computational Data and Empirical Rules, Journal of Computational Chemistry, Vol. 17, No. 5, pp. 616-641, 1996.

Brood-Halgren-1999-1

T.A. Halgren, MMFF VI. MMFF94s Option for Energy Minimization Studies, Journal of Computational Chemistry, Vol. 20, No. 5, pp. 720-729, 1999.

Brood-Halgren-1999-2

T.A. Halgren, MMFF VII. Characterization of MMFF94, MMFF94s and Other Widely Available Force Fields for Conformational Energies and for Intermolecular Interaction Energies and Geometries, Journal of Computational Chemistry, Vol. 20, No. 5, pp. 730-748, 1999.

Lewell-1998

Lewell, X.Q., Judd, D.B., Watson, S,P. and Hann, M.M., RECAP - Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments With Useful Applications in Medicinal Chemistry, J. Chem. Inf. Comput. Sci., Vol. 38, pp 511-522, 1998.

Muchmore-2008

Muchmore, S., Debe, D., Metz, J., Martin, Y., Hajduk, P., Application of Belief Theory to Similarity Searching and Lead Hopping, Journal of Chemical Information and Modeling, 48:941-948, 2008.

Reid-2014

Reid, R., Yau, M., Singh, R., Hamidon, J., Lim, J., Stoermer, M., Fairlie, D., Potent Heterocyclic Ligands for Human Complement C3a Receptor, Journal of Medicinal Chemistry, 57:8459-8470, 2014.

Shannon-1949

Shannon, C.E., Weaver, W., The Mathematical Theory of Communication, Univ of Illinois Press., ISBM 0-252-72548-4, 1949.

Sheridan-2002

Sheridan, R.P., The Most Common Chemical Replacements in Drug-Like Compounds, J. Chem. Inf. Comput. Sci., Vol. 42, pp 103-108, 2002.

Tu-2012

Tu, M., Rai, B., Mathiowetz, A., Didiuk, M., Pfefferkorn, J., Guzman-Perez, A., Benbow, J., Guimaraes, C., Mente, S., Hayward, M., Liras, S., Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template, Journal of Chemical Information and Modelling, 52:11401123, 2012.

Ujvary-2003

Ujvary, I., Gyorffy, W. and Lopata, A., Fragment-based drug design using stereoisomers. A case study of analogues of the phenol group in the Bioster database, Acta. Pharm. Hung., Vol. 73, pp 171-178, 2003.

Verloop-1987

Verloop, A., The STERIMOL Approach to Drug Design, Marcel Dekker, New York, 1987.

Willett-2001

Watson, P., Willett, P., Gillet, V.J., Verdonk, M.L., Calculating the Knowledge-Based Similarity of Functional Groups Using Crystallographic Data, J. Comp.-Aided Mol. Design, Vol. 15, pp 835-857, 2001.

Wang-1997

Wang, R., Ying, F., and Lai, L., A new atom-additive method for calculating partition coefficients, Journal of Chemical Information and Computer Science, 37:615-621, 1997.

Ward-2012

Ward, R.A., Brassington, C., Breeze, A.L., Caputo, A. Critchlow, S., Davies, G., Goodwin, L., Hassall, G., Greenwood, R., Holdgate, G.A., Mrosek, M., Norman, R.A., Pearson, S., Tart, J., Tucker, J.A., Vogtherr, M., Whittaker, D., Wingfield, J., Winter, J., Hudson, K., Design and Synthesis of Novel Lactate Dehydrogenase A Inhibitors by Fragment-Based Lead Generation, Journal of Medicinal Chemistry, 55:3285-3306, 2012.