Vorrichtung und Verfahren zum Bestimmen einer pharmazeutischen Aktivitaet eines Molekuels

(A1) Eine Vorrichtung zum Bestimmen einer pharmazeutischen Aktivitaet eines Molekuels (M) weist eine Einrichtung (110) zum Bestimmen von in dem Molekuel auftretenden Atomstrukturen, eine Einrichtung (120) zum Zuweisen eines Merkmalsindex (MI), eine Einrichtung (130) zum Ermitteln eines Merkmalsvektors (MV) und eine Einrichtung (140) zum Bestimmen einer Zugehoerigkeit auf. Die Einrichtung (120) weist den Merkmalsindex (MI) zu einer der auftretenden Atomstrukturen in dem Molekuel (M) abhaengig von der jeweiligen Atomstruktur und einer Nachbarschaft der jeweiligen Atomstruktur in dem Molekuel (M) zu. Die Einrichtung (130) ermittelt den Merkmalsvektor (MV) fuer das Molekuel (M) abhaengig von dem zugewiesenen Merkmalsindex (MI), wobei der Merkmalsvektor (MV) auf einen Punkt in einem Merkmalsraum (MR) zeigt, und wobei der Merkmalsraum (MR) eine erste Domain (A), die pharmazeutisch aktiven Molekuelen entspricht, und eine zweite Domain (B), die pharmazeutisch inaktiven Molekuelen entspricht, aufweist. Die Einrichtung (140) bestimmt die Zugehoerigkeit des Punktes zu der ersten Domain (A) oder der zweiten Domain (B).

DE 102008005062 A1 UPAB: 20090806 NOVELTY - The device comprises a first mechanism (110) for determining atomic structures occurring in the molecules, a mechanism (120) for assigning characteristic index (MI) to one of the atomic structures in the molecule depending on the respective atomic structure and to the vicinity of the respective atomic structure in the molecule, a second mechanism (130) for determining a characteristic vector (MV) for the molecule depending on the assigned characteristic index (MI), where the characteristic vector indicates on a point in a characteristic space, which has first domain (A) and second domain (B). DETAILED DESCRIPTION - The device comprises a first mechanism (110) for determining atomic structures occurring in the molecules, a mechanism (120) for assigning characteristic index (MI) to one of the atomic structures in the molecule depending on the respective atomic structure and to the vicinity of the respective atomic structure in the molecule, a second mechanism (130) for determining a characteristic vector (MV) for the molecule depending on the assigned characteristic index (MI), where the characteristic vector indicates on a point in a characteristic space, which has a first domain (A) corresponding to the pharmaceutical active molecules and a second domain (B) corresponding to the pharmaceutical inactive molecules, and a third mechanism (140) for determining an association of points to the first domain (A) or the second domain (B). The atomic structure has an atom, a cycle or a bridge, where the cycle and the bridge are formed by chemically interconnected atoms and have a label (L1) with the assigning mechanism. The label (L1) identifies the atom, the cycle or the bridge. The assigning mechanism assigns a predetermined value so far a predetermined atomic structure is present in the molecules. The characteristic index (MI) is binary, so that the predetermined value corresponds to logic 1. The vicinity has a quantity of atoms, which are chemically connected to the atomic structure and with which the first determination mechanism is formed to analyze the quantity of atoms and to assign a further label (L2), where the further label (L2) identifies the quantity of atoms. The vicinity has the cycle or the bridge and the further label identifies the cycle or the bridge. The cycle represents dually interconnected subgraphs and the bridge represents singly interconnected subgraphs. The subgraph is formed by vertices and edges. The vertices represent atoms and the edges represent chemical bonds. The molecule has different cycles and the assigning mechanism is formed to assign different cycles of different characteristic indices. The second determination mechanism is formed to determine the first and the second domains on the basis of test samples, which have the pharmaceutical activity and represent points in the characteristic space, and to determine a domain limit (H), which separates the first domain from the second domain, based on the test samples. The domain limit has a maximum distance to the test samples. The third determination mechanism is formed to determine the association of the points for further molecules, to utilize the determined association to examine the reliability during the determination of the pharmaceutical activity, to determine a distance to the domain limit and to compare the distances to the domain limit for different molecules to specify a sequence with respect to the expected pharmaceutical activity for the different molecules. The assigning mechanism assigns a new characteristic index for a further atomic structure and the third determination mechanism extends the characteristic vector to the new characteristic index. The assigning mechanism assigns a predetermined characteristic index for a predetermined atomic structure and the second determination mechanism is formed to set a component of the characteristic vector to a predetermined value. INDEPENDENT CLAIMS are included for: (1) a method for determining a pharmaceutical activity of molecules (M); and (2) a computer program with a program code for determining a pharmaceutical activity of molecules. USE - Device for determining a pharmaceutical activity of molecules (M) to identify new chemical compounds and to develop new drugs. ADVANTAGE - The device ensures reliable and efficient determination of the pharmaceutical activity of the molecules with high performance and high probability in a less time-consuming manner, precisely increases the predictability of the molecules thus reducing the cost for carrying out the biological tests with less effort, and is simple to use.