10.22376/ijpbs.2019.10.1.p1-12 Volume 3 Issue 3 2012 (July - September) Chemometric techniques become vital tools in the field of drug discovery by exploring chemical entity with optimistic efficacy. In the present work, a group of non-steroidal ligands, furan and pyrazole derivatives are considered to explore the structural requirement for binding selectivity to estrogen receptor (ER). 2D/3D quantitative structure activity relationship (QSAR) and pharmacophore space modeling studies have been explored for this purpose. The classical QSAR models ( lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.871, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.807, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-α lessThan /sub greaterThan lessThan /i greaterThan =0.739; lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.906, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.876, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-β lessThan /sub greaterThan lessThan /i greaterThan =0.764) explain that contribution of electronic charges of C lessThan sub greaterThan 4 lessThan /sub greaterThan , C lessThan sub greaterThan 8 lessThan /sub greaterThan and C lessThan sub greaterThan 24 lessThan /sub greaterThan for α-subtype, and C lessThan sub greaterThan 2 lessThan /sub greaterThan , C lessThan sub greaterThan 18 lessThan /sub greaterThan and C lessThan sub greaterThan 24 lessThan /sub greaterThan of β-subtype are important for binding affinity. In 3D QSAR, field analysis models (CoMFA: lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.990, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.635, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-α lessThan /sub greaterThan lessThan /i greaterThan =0.646; lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.970, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.544, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-β lessThan /sub greaterThan lessThan /i greaterThan =0.646) are obtained with importance of steric and electrostatic fields for both subtypes, whereas similarity analysis models (CoMSIA: lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.995, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.691, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-α lessThan /sub greaterThan lessThan /i greaterThan =0.580; lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.956, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.663, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-β lessThan /sub greaterThan lessThan /i greaterThan =0.693) revealed that steric, hydrophobic and hydrogen bond (HB) acceptor are prime factors for both α- and β-subtypes. Space modeling studies ( lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.941, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan α lessThan /sub greaterThan lessThan /i greaterThan =0.872, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-α lessThan /sub greaterThan lessThan /i greaterThan =0.721; lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.867, lessThan i greaterThan Q lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan β lessThan /sub greaterThan lessThan /i greaterThan =0.831, lessThan i greaterThan R lessThan sup greaterThan 2 lessThan /sup greaterThan lessThan sub greaterThan pred-β lessThan /sub greaterThan lessThan /i greaterThan =0.687) indicate the importance of HB donor and hydrophobic features for both subtypes and aromatic ring for β-subtype for selective binding to the ER. The pharmacophore features obtained from the models are substantiated by molecular docking studies. Md Ataul Islam And Achintya Saha SERMs, QSAR, CoMFA, CoMSIA, Pharmacophore mapping, Molecular Docking 359-371