"Complexity Quantification and Comparison of Two Commercially Available Anti-Coagulants"

Abstract

One of the goals of contemporary AI-driven drug design is to predict physiochemical properties of molecules from their structures. Based on atomic trajectories obtained via Molecular Dynamics simulations, QCM (Quantitative Complexity Management) technology has been utilized to measure and compare the complexity of the molecules of two commercially available and widely used anti-coagulants with very similar side effects. It has been found that the dynamics of one of the two molecules to be significantly more complex. Also, the way information content is distributed in the molecules is quite different. QCM allows to measure how much information is encoded in the structure of a given molecule (small molecule drugs, proteins) as well as a measure of its structural robustness. It is hypothesized that molecular complexity may be a proxy of certain physiochemical properties of drugs, such as toxicity, helping in removal of non-promising compounds at an early stage of drug development.

"Protein Folding – Quantification of Protein Complexity, Robustness and Amino Acid Participation"

“…This establishes the structure of the system in question. The intensity of relationships between the components of {x}, the so-called generalized correlation, is computed based on concepts of entropy and Shannon's Information Theory, [6]. This approach has been chosen because it avoids the drawbacks of conventional techniques whereby one analyses data via regression models, cluster analysis or other methods.…”

“…Complexity has been shown to be a sensitive marker of a cardiovascular hemodynamic response to orthostatic stress and vasodilator administration, and its increase has preceded changes in standard cardiovascular parameters [5]. A recent application of the QCT is in the field of Molecular Dynamics [6]. By processing spatial trajectories of atoms in a molecule, the QCT allows to measure the complexity of a molecule, its robustness, and provides a detailed breakdown of how information is encoded in the molecule in the form of a graphical representation, known as a Complexity Map.…”