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How it Works
Medisyn uses a mathematical discipline called Molecular Topology (MT) and has applied it to chemistry. MT is capable of generating an activity signature for a broad range of properties. The molecular topological signature that describes the biological properties in an active compound can be derived solely using MT. Topology is a large branch of mathematics which focuses on the interconnectivity of objects rather than the size or shape of the connected objects. MT is used to describe the topological signature of a molecule and directly relate this signature to a biological property. MT is a purely mathematical approach that is completely independent and not hierarchically behind quantum mechanics. The topological signature is abstract, and ultimately allows for identification of drug leads that are not recognizable analogs of known active compounds.
When applying MT, the topological signature is obtained by analyzing a biological property through a numerical description. Active compounds or a group of active compounds are used to create a training set which allows Forward Engineering™ to understand what these compounds have in common with each other.
Typically, training sets based on the desired activity profile are characterized in terms of (1) the number of atoms, (2) the number of connections for each atom, and (3) whether the atoms are connected to form a straight chain with branches, rings, or combinations thereof.
Once the training set has been created, the molecular signature of a compound is identified using indices. These indices are derived from procedures (algorithms) for converting the topological structures of a molecule into a single characteristic number. The results of this analysis are displayed in terms of a digital topological signature or a digital fingerprint that is captured in each in silico model. After determining the digital fingerprint for a group of active compounds, the digital fingerprint is stored in the in silico model and is compared to other digital fingerprints belonging to a chemical database of compounds, like the Available Chemical Database (ACD), and the Screening Chemical Database (SCD). The various databases used include natural and synthetic compounds as well as virtual compounds for de novo design. Based on this comparison, if two different compounds have the same digital fingerprint, both compounds would be expected to have the same pharmacological characteristics and the newly identified compound is submitted for in vitro testing. |
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