Authors: de Amorim, Hermes Luis N.; Caceres, Rafael A.n.d.r.a.d.e.; Netz, Paulo A.u.g.u.s.t.o.

Source: Current Drug Targets, Volume 9, Number 12, December 2008 , pp. 1100-1105(6)

Publisher: Bentham Science Publishers

Abstract:

Currently, in order to accelerate the process of drug development and also reduce costs, many of the experimental assays related to lead discovery and lead optimization processes are being replaced by computational, in silico, methods. In this context, the LIE (linear interaction energy) method has been used to calculate binding free energies for widely different compounds by averaging interaction energies obtained from molecular dynamics (MD) or Monte Carlo (MC) simulations. In particular, the combination of docking and affinity predictions with the LIE method can thus save valuable resources in lead discovery and optimization projects. This review presents a description of LIE methodology and some recent studies that illustrate the importance and utility of the method in the field of pharmaceutical research.

Keywords: Linear interaction energy; docking; lead discovery; lead optimization

Document Type: Research article

DOI: http://dx.doi.org/10.2174/138945008786949360

Publication date: 2008-12-01

More about this publication?

• Current Drug Targets aims to cover the latest and most outstanding developments on the medicinal chemistry and pharmacology of molecular drug targets e.g. disease specific proteins, receptors, enzymes, genes. Each issue of the journal will be devoted to a single timely topic, with series of in-depth reviews, written by leaders in the field, covering a range of current topics on drug targets. These issues will be organized and led by a guest editor who is a recognized expert in the overall topic. As the discovery, identification, characterisation and validation of novel human drug targets for drug discovery continues to grow; this journal will be essential reading for all pharmaceutical scientists involved in drug discovery and development.

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