| Descriptors Overview |
With DrugDesign, Evince offers functionality for calculating chemical descriptors. Evince uses descriptors from the Chemistry Development KIT, CDK (http://almost.cubic.uni-koeln.de/cdk/cdk_top). The following descriptors along with a short description can be calculated in Evince.
| Descriptor | Description |
| APol | Adds a descriptor based on the sum of the atomic polarizabilities (including implicit hydrogens). |
| Amino Acid Count | Adds a descriptor that returns the number of amino acids. This descriptor adds 20 variables, which are labeled according to the one-letter names (nX)* of each amino acid. |
| Aromatic Atoms Count | Adds a descriptor returns the number of aromatic atoms. |
| Aromatic Bonds Count | Adds a descriptor that returns the number of aromatic atoms. |
| Atom Count | Adds a descriptor that returns the number of atoms of a certain element type (default is all types). |
| Bpol | Adds a descriptor based on sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens). |
| BCUT | Adds a descriptor based on weighted version of the Burden matrix. This descriptor adds six variables to the DataSet. |
| Bond Count | Adds a descriptor based on bond count. |
| BPol | Adds a descriptor based on the sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens). |
| Carbon Connectivity Order One | Adds a descriptor based on Carbon Connectivity index (order 1). |
| Carbon Connectivity Order Zero | Adds a descriptor based on Carbon Connectivity index (order 0). |
| Eccentric Connectivity Index | Adds a descriptor that returns a topological descriptor combining distance and adjacency information. |
| Fragment Complexity | Adds a descriptor that returns the complexity of a system. The complexity is defined as C=abs(B^2-A^2+A)+H/100, C=complexity, A=number of non-hydrogen atoms, B=number of bonds and H=number of heteroatoms. |
| HBond Acceptor Count | Adds a descriptor that calculates the number of hydrogen bond acceptors. |
| HBond Donor Count | Adds a descriptor that calculates the number of hydrogen bond donors. |
| Kappa Shape Indices | Adds a descriptor based on kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs. This descriptor adds three variables, one for each of the first three indices. |
| Largest Chain | Adds a descriptor that returns the number of atoms in the largest chain. |
| Largest Pi System | Adds a descriptor that returns the number of atoms in the largest pi system. |
| Largest Aliphatic Chain | Adds a descriptor that returns the number of atoms in the longest aliphatic chain. |
| Petitjean Number Descriptor | Adds a descriptor based on distance that is obtained from the distance matrix as the count of edges between the two vertices. |
| Rotatable Bonds Count | Adds a descriptor that returns the number of rotatable bonds. |
| Rule Of Five | Adds a descriptor that returns the number failures of the Lipinski's Rule Of 5. |
| TPSA | Adds a descriptor based on the calculation of topological polar surface area based on fragment contributions (TPSA). |
| Valence Carbon Connectivity Order One | Adds a descriptor based on atomic valence connectivity index (order 1). |
| Valence Carbon Connectivity Order Zero | Adds a descriptor based on atomic valence connectivity index (order 0). |
| Vertex Adjacency | Adds a descriptor based on vertex adjacency information (magnitude). |
| Weight | Adds a descriptor based on the molecular weight. |
| Weighted Path | Adds a descriptor that adds five variables, which characterize molecular branching. |
| Wiener Numbers | Adds a descriptor that calculates the Weiner number for a molecular graph. |
| XLogP | Adds a descriptor based on prediction of logP based on the atom-type method called XLogP. |
| Zagreb Index | Adds a descriptor based on the sum of the squares of atom degree over all heavy atoms. |
* The following table shows the one-letter names for the 20 different amino acids:
| Amino Acid | Abbreviation |
|---|---|
| Alanine | A |
| Cysteine | C |
| Aspartic Acid | D |
| Glutamic Acid | E |
| Phynylalanine | F |
| Glycine | G |
| Histidine | H |
| Isoleucine | I |
| Lysine | K |
| Leucine | L |
| Methionine | M |
| Asparagine | N |
| Proline | P |
| Glutamine | Q |
| Arginine | R |
| Serine | S |
| Threonine | T |
| Valine | V |
| Tryptophan | W |
| Tyrosine | Y |