Linear interaction energy (LIE) method in lead discovery and optimization.
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.
de Amorim
Hermes Luís Neubauer
HL
Laboratório de Bioinformática Estrutural (LaBiE), Universidade Luterana do Brasil (ULBRA), Canoas, RS, Brazil. hlnamorim@yahoo.com.br
Caceres
Rafael Andrade
RA
Netz
Paulo Augusto
PA
D055808:Drug Discovery; D008958:Models, Molecular; D009010:Monte Carlo Method; D017354:Point Mutation; D011506:Proteins / Q000737:chemistry / Q000235:genetics
D011506:Proteins