General topological patterns of known drugs.
Discriminating "drug-like" from "non-drug-like" compounds is a relatively emerging topic within the drug research. The basic assumption is that it is possible to obtain relevant information from structural features common to the known drugs, in order to discard a huge number of candidate chemical structures with low probability of becoming drugs. A graph-theoretical contribution to this subject is reported in this paper, by making exclusive use of linear relationships. The results suggest that it is possible to achieve a pattern of general pharmacological activity based on molecular topology. Conclusions are tentative pending verification of the results with larger compound libraries.
Gáive
J
J
Dept Química Fisica, Facultad de Farmacia, Universitat de Valencia, Spain. jorge.galvez@uv.es
De Julian-Ortiz
J V
JV
García-Domenech
R
R
D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013329:Structure-Activity Relationship
D004364:Pharmaceutical Preparations