PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 3, 1996, Pages 255-262

  Van Aalten, D M F ^a  

^a UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

Graph theory; Molecular dynamics; SMILES

Indexed keywords

GRAPH THEORY; MOLECULES;

3D STRUCTURE; DESCRIPTORS; MODEL PROGRAMS; MOLECULAR DESCRIPTORS; MOLECULAR TOPOLOGIES; MOLECULE RECOGNITION; PROTEINS STRUCTURES; SMALL MOLECULES; SMILES; THREE DIMENSIONAL COORDINATE;

MOLECULAR DYNAMICS;

LIGAND; MANNOSE; METHOTREXATE; OLEIC ACID; PROGESTERONE; PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; PROTEIN BINDING;

LIGANDS; MANNOSE; METHOTREXATE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OLEIC ACID; PROGESTERONE; PROTEIN BINDING; PROTEINS; SOFTWARE;

EID: 0030158429     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00355047     Document Type: Article

References (20)

1. Bernstein, F.C., Koetzle, T.F., Williams, G.J.B., Meyer, E.F., Brice, M.D., Rodgers, J.R., Kennard, O., Shimanouchi, T. and Tasumi, M., J. Mol. Biol., 112 (1977) 535.
2. Vriend, G., J. Mol. Graph., 8 (1990) 52.
3. Van Gunsteren, W.F. and Berendsen, H.J.C., BIOMOS, Biomolecular Software, Laboratory of Physical Chemistry, University of Groningen, Groningen, The Netherlands.
4. SYBYL Molecular Modelling Software, Tripos Associates, St. Louis, MO, 1991.
5. Van Gunsteren, W.F. and Berendsen, H.J.C., Angew. Chem., Int. Ed. Engl., 29 (1990) 992.
6. Meng, E.G. and Lewis, R.A., J. Comput. Chem., 12 (1991) 891.
7. Baber, IC. and Hodgkin, E.E., J. Chem. Inf. Comput. Sei., 32 (1992) 401.
8. Weast, R.C. (Ed.) Handbook of Chemistry and Physics, Chemical Rubber Co., Cleveland, OH, 1964.
9. Kier, L.B. and Hall, L.H., Molecular Connectivity in Chemistry and Drug Research, Academic Press. New York, NY, 1976.
10. Weininger, D., J. Chem. Inf. Comput. Sei., 28 (1988) 31.
11. Weininger, D., Weininger, A. and Weininger, J.L., J. Chem. Inf. Comput. Sei., 29 (1989) 97.
12. Weininger, D., J. Chem. Inf. Comput. Sei., 30 (1990) 237.
13. Ryckaert, J.P., Cicotti, G. and Berendsen, H.J.C., J. Comput. Phys., 23 (1977) 327.
14. Crippen, G.M., J. Comput. Chem., 24 (1977) 96.
15. Converter; Biosym Techonologies Inc.. San Diego, CA, 1992.
16. James, M.N.G., Sielecki, A.R., Hayakawa, K., Gelb, M.H., Biochemistry, 31 (1992) 3872.
17. Xu, Z.H., Bernlohr, D.A. and Banaszak, L.J., J. Biol. Chem., 268 (1993) 7874.
18. Arevalo, J.H., Stura, E.A., Taussig, M.J. and Wilson, I.A., J. Mol. Biol., 231 (1993) 103.
19. Boles, J.O., Lewinski, K., Kunkle, M.G., Hatada, M., Lebioda, L., Dunlap, R.J. and Odom, J.D., Acta Crystallogr. D., 51 (1995) 731.
20. Ricketts, E.M., Bradshwa, J., Hann, M., Hayes, F, Tanna, N. and Ricketts, D.M., J. Chem. Inf. Comput. Sei., 33 (1993) 905.