Calculated molecular properties

To be able to calculate molecular properties by additivity schemes based on contributions by structural subunits... 

In fact, there is a hierarchy in calculating molecular properties by additivity of atomic, bond, or group properties, as was pointed out some time ago by Benson [1, 2]. The larger the substructures that have to be considered, the larger the number of inaements that can be derived and the higher the accuracy in the values obtained for a molecular property. 

Calculating Molecular Properties Using ab initio Quantum Mechanics... 

In the 1960s it was discovered that a mathematical model could describe the relationship between simple calculated molecular properties for a series of... 

Norinder, U Haeberlein, M. Calculated molecular properties and multivariate statistical analysis in absorption prediction. 

Given the result of an HF or DFT calculation, one aims at calculating molecular properties such as spectroscopic observables. The presumably best way to think about such properties is to regard the spectroscopic experiment as a perturbation of... 

For the sake of comparison, the calculated molecular properties of gas-phase NO are also given dN-0 = 1.169 A, N-O bond order bN—0 = 2.145, harmonic frequency (VWN/DNP) vNO = 1904 cm 1 (experimental vNO = 1876cm, experimental harmonic... 

The bonding parameters can then be determined by standard parameterization approaches in which their systematic adjustment gives the optimum agreement between experimental and calculated molecular properties. Full details of two parameterization schemes, CNDO/1 and CNDO/2 have been described, which differ primarily in the formu-... 

Calculated Molecular Properties and Multivariate Statistical Analysis in Absorption Prediction... 

Calculated molecular properties from 3D molecular fields of interaction energies are a novel approach to correlate 3D molecular structures with pharmacodynamic, pharmacokinetic and physico-chemical properties. The novel VolSurf descriptors quantitatively characterize size, shape, polarity, hydrophobicity and the balance between them. 

Medicinal chemists have always been adept in recognizing trends in physicochemical properties of molecules and relating them to molecular structure. With rapid increase in the number of hits and leads, computational tools have been proposed to calculate molecular properties that may predict potential absorption hurdles. For example, Lipinski s "Rule of 5"14 states that poor absorption or permeation are likely when ... 

Tab. 15.4 Calculated molecular properties of hits (after Blake [103])...

Using Approximate Equilibrium Geometries to Calculate Molecular Properties... 

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