Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study.
Estrogens are steroid hormones playing critical roles in several physiological processes, which bind the estrogen receptors ERalpha and ERbeta. Aim of this work is to analyze, by different docking experiments, the behavior of a set of compounds, mimicking estrogens activity, in order to understand the relationship between ERalpha and such new ligands. Main goal is to verify, using a widely tested scoring software procedure applied on a set of 10 compounds, the possibility to produce new lead candidate molecules in lack of, or with few experimental data. Our preliminary results reveal the significance of HINT software as a scoring function in docking methodology and specifically, as a mean for assessing the consistency of docking solutions.
Cozzini
P
P
Molecular Modelling Laboratory, Department of General and Inorganic Chemistry, University of Parma, Parco Area delle Scienze 17/A, 43100 Parma, Italy. pietro.cozzini@unipr.it
Dottorini
T
T
D047628:Estrogen Receptor alpha / Q000737:chemistry* / Q000378:metabolism*; D004967:Estrogens / Q000378:metabolism / Q000494:pharmacology*; D006801:Humans; D008024:Ligands; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D011487:Protein Conformation; D012984:Software; D013329:Structure-Activity Relationship
D047628:Estrogen Receptor alpha; D004967:Estrogens; D008024:Ligands