predict-do

Predicted pKi values

Molecule D2 D3 5HT2A 5HT2C Graphical representation

Molecules used for prediction in SDFile format: results.sdf
Results in CSV format: results.csv

Model parameters

Receptors Sample size R2 Q2 SDEP
D2 107 0.65 0.50 0.42
D3 63 0.90 0.81 0.52
5HT2A 101 0.74 0.58 0.50
5HT2C 64 0.89 0.57 0.43

References


  • López L, Selent J, Ortega R, Masaguer CF, Domínguez E, Areias F, Brea J, Loza MI, Sanz F and Pastor M. Synthesis, 3D-QSAR and structural modeling of benzolactam derivatives with binding affinity for the D2 and D3 receptors ChemMedChem 2010; 5:1300-17 PMID: 20544783
  • Carro L, Raviña E, Dominguez E, Brea J, Loza MI, Masaguer CF. Synthesis and binding affinity of potential atypical antipsychotics with the tetrahydroquinazolinone motif. Bioorg Med Chem Lett 2009; 19 (21), 6059-6062. PMID: 19796944
  • Ortega R, Raviña E, Masaguer CF, Areias F, Brea J, Loza MI, Lopez L, Selent J, Pastor M, Sanz F. Synthesis, binding affinity and SAR of new benzolactam derivatives as dopamine D3 receptor ligands. Bioorg Med Chem Lett 2009; 19(6), 1773-1778. PMID: 19217777
  • Aranda R, Villalba K, Raviña E, Masaguer CF, Brea J, Areias F, Dominguez E, Selent J, Lopez L, Sanz F, Pastor M, Loza MI. Synthesis, Binding Affinity, and Molecular Docking Analysis of New Benzofuranone Derivatives as Potential Antipsychotics. J Med Chem 2008; 51(19), 6085-6094. PMID: 18783204
  • Dezi C, Brea J, Alvarado M, Raviña E, Masaguer CF, Loza MI, Sanz F, Pastor M. Multi-structure 3D-QSAR studies on a series of conformationally constrained butyrophenones docked into a new homology model of the 5-HT2A receptor. J Med Chem. 2007; 50(14):3242-55. PMID: 17579386
  • Barceló M, Raviña E, Masaguer C, Dominguez E, Areias F, Brea JM, Loza MI. Synthesis and Binding Affinity of New Pyrazole and Isoxazole Derivatives as Potential Atypical Antipsychotics. Bioorg Med Chem Lett 2007; 17(17):4873-7. PMID: 17588750
  • Alvarado M, Barceló M, Carro L, Masaguer CF, Raviña E. Synthesis and biological evaluation of new quinazoline and cinnoline derivatives as potential atypical antipsychotics. Chem Biodivers. 2006; 3:106-17. PMID: 17193223