Drug Discovery Solutions
Transformer ver2.1 implemented Matached Molecular Series (MMS) analysis
What is the structural transformation to improve the ○○?Transformer transforms the input structure based on rules and automatically generates structures that you have never thought of before. It is a powerful tool for designing compounds at the structural optimization stage, where you want to improve the physical properties of the lead compound, such as solubility, or change the biochemical properties of the target. In addition to the standard implementation of EMIL as the structural transformation rule base, data from the ChEMBL database and the customer's own compound library can also be imported and utilized.
Transformer is based on the methodology of Matched Molecular Pair (MMP) analysis.
Past findings, such as the activity values of previously reported compounds, can be analyzed and evaluated as structure-activity relationships.
- Presenting the transformed structure of the input structure using a rule base
- Present a set of transformation structures by specifying substructures
- Simple and easy-to-use user interface for MedChem（UI）
- Weight the results by specifying conditions※
- Physical properties
- Structural similarity between the input structure and the output structure
- Control of structural transformation by specifying the Structure Framework
- Eliminate considered conversion structures (structures already registered in the company's DB)
- Seamlessly refer to the original data used to create the structural transformation rules
- Marvin and ChemDraw are available as structure editors
Structural Transformation Rule Base
- Supervised by Professor Emeritus Toshio Fujita, Kyoto University
- Contains about 6,700 bioisosteric transformation examples
Structural Transformation Rules Generated by the In-house Role Base
- Rules such as MMP established by the customer can be added
- Rules are automatically generated by extracting the converted part from the structural difference of compound pairs.
- Rules can be automatically generated by periodically visiting public databases such as ChEMBL.
※Weighting of structure transformation results
- Range of value
- Example: Generate only structures with LogP less than 5
- Designation by comparison with the input structure
- Example: Generate only structures whose number of rings is smaller than the input structure
- Combination of the above
- Example: Generate only structures whose chiral count is 1 or less and whose molecular weight is smaller than the input structure
Physical property values that can be specified
ChemAxon's Calculator Plugin is built in, and more than 60 kinds of calculation values can be specified, such as the following
- Protonation (pKa, Microspecies, Isoelectric Point)
- Partitioning (logP, logD)
- Geometry （Topology Analysis, Geometry, Molecular Surface Area (3D),PSA(2D))
- Charge (Charge, Polarizability, Orbital Electronegativity)
- Elemental Analysis (Mass, Atom count）
Matched Molecular Series (MMS) Analysis Function
I want to know more about trends!
Since a small change in a functional group can have a significant effect on bioactivity values, it has been difficult to predict bioactivity values using conventional MMP analysis methods. In order to understand the structure-activity relationship of such substances in a rational manner, the MMS analysis method, which analyzes the behavior of the same skeleton when multiple functional groups are changed, is attracting attention.
The MMS analysis function has been newly implemented in Transformer to meet the advanced demands of researchers. The sorting and filtering functions allow the user to customize the table freely, so even researchers who usually do benchwork can gain insight intuitively.