References
Thorpe, D.S., Chan, A.W.E., Binnie, A., Chen, L.C., Robinson, A., Spoonamore, J., Rodwell, D., Wade, S., Wilson, S., Ackerman-Berrier, M., Yeoman, H., Walle, S., Wu, Q., Wertman, K.F., Biochem. Biophys. Res. Commun., 266 (1999) 62–65.
Weininger, D., J. Chem. Inf. Comput. Sci., 28 (1988) 31–36.
Weininger, D., Weininger, A. and Weininger, J.L., J. Chem. Inf. Comput. Sci., 29 (1989) 97–101.
Lipinski, C.A., Lombardo, F., Dominy, B.W. and Feeney, P.J., Adv. Drug Delivery Rev., 23 (1997) 3–25.
Ghose, A.K., Viswanadhan, V.N. and Wendelowski, J.J., J. Comb. Chem., 1 (1999) 55–67.
Ghose, A.K., Viswanadhan, V.N. and Wendoloski, J.J., J. Phys. Chem. A., 102 (1998) 3762–3772.
Oprea, T.I., J. Comput. Aided Mol. Des., 14 (2000) 251–264.
Lipinski, C.A., J Pharmacol. Toxicol. Methods, 44 (2000) 235–249.
Oprea, T.I., Davis, A.M., Teague, S.J. and Leeson, P.D., J. Chem. Inf. Comput. Sci., (2001)
Hann, M.M., Leach, A.R. and Harper, G., J. Chem. Inf. Comput. Sci., 41 (2001) 856–864.
Hann, M., Hudson, B., Lewell, X., Lifely, R., Miller, L. and Ramsden, N., J. Chem. Inf. Comput. Sci., 39 (1999) 897–902.
Leach, A.R., Bradshaw, J., Green, D.V.S., Hann, M.M. and Delany, III, J.J., J. Chem. Inf. Comput. Sci., (1999) 1161–1172.
Rishton, G.M., Drug Discovery Today, 2 (1997) 382–385.
Kuntz, I.D., Chen, K., Sharp, K.A. and Kollman, P.A., Proc. Natl. Acad. Sci. USA, 96 (1999) 9997–10002.
James, C.A., Weininger, D. and Delany, J., Daylight Theory Manual, http://www.daylight.com/dayhtml/ doc/theory/theory.smarts.html
Unity, Tripos, St. Louis, MO, http://www.tripos.com
Molecular Operating Environment, Chemical Computing Group, Montreal, Quebec, Canada, http:// www.chemcomp.com
Ajay, Bemis, G.W. and Murcko, M.A., J. Med. Chem., (1999) 4942–4951.
March, J., Advanced Organic Chemistry: Reactions, Mechanisms, and Structure, John Wiley & Sons, 1992
Andrews, P.R., Craik, D.J. and Martin, J.L., J. Med. Chem., 27 (1984) 1648–1657.
Muegge, I., Heald, S.L. and Brittelli, D., J. Med. Chem., 44 (2001) 1841–1846.
Barnard, J.M., Downs, G.A., von Scholley-Pfab, A. and Brown, R.D., J. Mol. Graph. Model., 18 (2000) 452–463.
Shi, S., Peng, Z., Kostrowicki, J., Paderes, G. and Kuki, A., J. Mol. Graph. Model., 18 (2000) 478–496.
Weiss, S.M. and Kulikowski, C.A., Computer Systems That Learn, Morgan Kaufmann, 1991.
Mitchell, T.M., Machine Learning, McGraw Hill, 1997.
Ajay, Walters, W.P. and Murcko, M.A., J. Med. Chem., 41 (1998) 3314–3324.
Wagener, M. and van Geerestein, V.J., J. Med. Chem., 40 (2000) 280–292.
Quinlan, J.R., C4.5: Programs for Machine Learning, Morgan Kaufmann, 1993.
Sadowski, J. and Kubinyi, H., J.Med. Chem., 41 (1998) 3325–3329.
Stahl, M. and Rarey, M., J. Med. Chem., 44 (2001) 1035–1042.
Charifson, P.S., Corkery, J.J., Murcko, M.A. and Walters, W.P., J Med Chem, 42 (1999) 5100–5109.
Muegge, I. and Martin, Y.C., J. Med. Chem., 42 (1999) 791–804.
Meng, E.C., Shoichet, B.K. and Kuntz, I.D., J. Comp. Chem., 13 (1992) 505–524.
Shoichet, B.K., Stroud, R.M., Santi, D.V., Kuntz, I.D. and Perry, K.M., Science, 259 (1993) 1445–1450.
Kuntz, I.D., Blaney, J.M., Oatley, S.J., Langridge, R. and Ferrin, T.E., J. Molec. Biol., 161 (1982) 269–288.
DesJarlais, R.L., Sheridan, R.P., Seibel, G.L., Dixon, J.S., Kuntz, I.D. and Venkataraghavan, R., J. Med. Chem., 31 (1988) 722–729.
Shoichet, B.K., Bodian, D.L. and Kuntz, I.D., J. Comp. Chem., 13 (1992) 380–397.
Stahl, M. and Bohm, H.J., J. Mol. Graph. Model., 16 (1998) 121–132.
PDB refcode 2PRG
Gehlhaar, D.K., Verkhivker, G.M., Rejto, P.A., Sherman, C.J., Fogel, D.B. and Freer, S.T., Chem. Bio., 2 (1995) 317–324.
Böhm, H.-J., J. Comput.-Aided Mol. Design, 12 (1998) 309–323.
First Discovery Technical Notes Manual, version 1.8, Schrodinger, Inc., New York, NY
Eldridge, M.D., Murray, C.W., Auton, T.R., Paolini, G.V. and Mee, R.PP., J. Comput.-Aided Mol. Design, 11 (1997) 425–445.
Volter, K.E., Embrey, K.J., Pierens, G.K. and Quinn, R.J., Eur J Pharm Sci, 12 (2001) 181–194.
Clark, D.E., Westhead, D.R., Sykes, R.A. and Murray, C.W., J. Comput.-Aided Mol Des, 10 (1996) 397–416.
Moro, S., Li, A.H. and Jacobson, K.A., J. Chem. Inf. Comput. Sci., 38 (1998) 1239–1248.
Murray, C.M. and Cato, S.J., J. Chem. Inf. Comput. Sci., 39 (1999) 46–50.
Mason, J.S., Morize, I., Menard, P.R., Cheney, D.L., Hulme, C. and Labaudiniere, R.F., J. Med. Chem., 42 (1999) 3251–3264.
Mason, J.S. and Cheney, D.L., Pac. Symp. Biocomput., (2000) 576–587.
VIDA, OpenEye Scientific Software, Santa Fe, NM, http://www.eyesopen.com
FRED, OpenEye Scientific Software, Sante Fe, NM, http://www.eyesopen.com
Pearlman, D.A. and Walters, W.P., manuscript in preparation.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Charifson, P.S., Walters, W.P. Filtering databases and chemical libraries. J Comput Aided Mol Des 16, 311–323 (2002). https://doi.org/10.1023/A:1020829519597
Issue Date:
DOI: https://doi.org/10.1023/A:1020829519597