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Updated: Aug 11, 2026

Modeling Ligands into Maps Derived from Electron Cryomicroscopy
Published on: July 19, 2024
Three-dimensional models of non-steroidal ligands: a comparative molecular field analysis
Irwin R A Menezes1, Andrei Leitão, Carlos A Montanari
1Núcleo de Estudos em Química Medicinal-NEQUIM, Departamento de Química, Universidade Federal de Minas Gerais, Av. Pres. Antonio Carlos 6627, 31270-901 Belo Horizonte-MG, Brazil.
Abstract:
The estrogen receptor, ER, is an important biological target whose inhibition is known to be therapeutically relevant in the treatment of postmenopausal osteoporosis. In the present study, two prediction methods (CoMFA and GRIND (Almond)) were used to describe the binding modes of a set of estrogen receptor ligands. The critical alignment step presented in CoMFA was solved by using the information of the molecular descriptors space generated by grid-independent descriptors (GRIND). Then, it was possible to build robust and high predictive models based on the alignment-independent model. Since the structure of estrogen receptor is solved, the results of the present 3D QSAR models, given by the PLS maps based on molecular interaction fields (MIF) were compared to ligand-binding ER domains and showed good agreement.
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