New Structural Descriptors of Molecules on the Basis of Symbiosis of the Informational Field Model and Simplex Representation of Molecular Structure

In this article the calculation scheme of new molecular descriptors on the basis of symbiosis of the informational field model and simplex representation of molecular structure (so-called, simplex-informational descriptors) is introduced. The following advantages of the proposed descriptors are demonstrated: i) high-sensitivity to molecular structure changes; ii) good mechanistic interpretation; and iii) the ability to produce well-fitted, robust and predictive QSAR models. The efficiency of the method is also demonstrated on the example of QSAR analysis of angiotensin converting enzyme (ACE) inhibitors, acetylcholinesterase (AChE) inhibitors, and ligands of 5-HT1A receptors. QSAR tasks have been solved using the PLS-method. Resulting 2D models are obtained using simplex-informational and original simplex descriptors and were also compared with descriptors generated by other QSAR approaches (COMFA, COMSIA, EVA, HQSAR). The advantage of the developed method over others are shown by the comparison of different statistical characteristics.