General Aspects of Molecular Interaction Fields in Drug Design
Pp. 70-78 (9)
Vinicius Barreto da Silva, Jonathan Resende de Almeida and Carlos Henrique Tomich de Paula da Silva
Computational techniques are effective tools for aiding the drug design process. Computational
chemistry can be used to predict physicochemical properties, energies, biding modes, interactions and a wide
amount of helpful data in lead discovery and optimization. The interactions formed between a ligand and a
molecular target structure can be represented by molecular interaction fields (MIF). The MIF identify regions of a
molecule where specific chemical groups can interact favorably, suggesting interaction sites with other
molecules. In this context the MIF theory has been extensively used in drug discovery projects with a variety of
applications, including QSAR, virtual screening, prediction of pharmacokinetic properties and determination of
ligand binding sites in protein target structures.
School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Cafe, s/n, Monte Alegre, 14040-903, Ribeirao Preto, Sao Paulo, Brazil.