New Developments in Medicinal Chemistry

Volume: 1

Indexed in: Book Citation Index, Science (BKCI-S), Web of Science, BIOSIS Previews, EMBASE, Chemical Abstracts, EBSCO.

This book is recommended for readers who are interested in or work with current theoretical and experimental research in medicinal chemistry, with an emphasis on computer aided-drug design and ...
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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

Abstract

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.

Affiliation:

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.