Minimal topological difference

The Minimal Topological Difference (abbreviated as MTD) method denotes 16<0 a hypermolecule optimization procedure based on the MSD parameter. Actually, MTD is the MSD parameter calculated 17 19) against a hypermolecule as standard. 

They are - molecular descriptors or - substituent descriptors calculated by difference between the considered compound (or functional group, fragment) and a -> reference structure or a - hyperstructure. Examples of differential descriptors are those obtained by the -> minimal topological difference (MTD) and - molecular shape analysis (MSA). 

The most important QSAR techniques based on a hyperstructure are - minimal topological difference, DARC/PELCO analysis, -> molecular field topology analysis. 

Monte Carlo version of MTD minimal topological difference... 

Methods for evaluating the steric misfit are minimal topological difference and -+ molecular shape analysis. 

Sulea, T, Kurunczi, L., Oprea, T.I. and Simon, Z. (1998). MTD-ADJ A Multiconformational Minimal Topologic Difference for Determining Bioactive Conformers Using Adjusted Biological Activities. J.Comput.Aid.Molec.Des, 12,133-146. 

Monge-Arrault-Marot-Morin-Allory scoring functions scoring functions > Monte Carlo version of MTD minimal topological difference > Moran coefficient —> autocorrelation descriptors > Moreau-Broto autocorrelation autocorrelation descriptors... 

Sulea T, Kurunczi L, Oprea TI, Simon Z. MTD-ADJ a multiconformational minimal topologic difference for determining bioactive conformers using adjusted biological activities. J Comput-Aided Mol Design 1998 12 133-146. 

The hyperstructure approaches MSD and MTD (minimal steric difference and minimal topological difference) and molecular shape analysis (MSA) are discussed in chapter 4.6, the use of similarity indices is discussed in chapter 9.4. 

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