Transformer ver2.1 implemented Matached Molecular Series (MMS) analysis
Transformer gives you compound modification ideas from given structures, by using bioisosteric transformation rule-bases such as EMIL and BIOSTER as well as your own rules (e.g. MMP). You can rationally get feasible candidates by filtering based on the properties, structure frameworks, specified substructures etc.
It helps you to generate new compounds that you may have overlooked or simply not thought of, expand your research, develop new strategies.
Originally, it was common that these types of knowledge only existed in the minds of experienced researcher. By allowing the team members to have access to this knowledge, we believe that we can increase the team’s ability. As a result, the organization will be able to boost the performance of problem solving and shorten the breakthrough time.
- Using EMIL as bioisosteric structure DBs.
- Possible to add client’s rules.
- Restriction of generation (Filtering out unnecessary generated structures) by
- Physicochemical properties (MW, logP, pKa etc.)
- Structure framework
- Specified substructure
- Transform only the specified substructures from the input structure.
- Exclude structures which have specific substructures.
- Wide variety of result display types
- Export results to Marvin/SDF/Excel/PDF
- Web based service
Matched Molecular Series Analysis
- MMS analysis has been recently attracted much attention over MMP analysis for the purpose of applying the SAR method into Bioactivity value.
- Table view and filtering/sorting function is designed for med chemists to intuitively get insight out of piles of data.