Try to use new version of REINVENT #cheminformatics #memo #rdkit

As many cheminformaticians know that (I expected…) REINVENT which is developed by AZ team is one of the useful and famous AI based compound generator in cheminformatics field. New version of REINVENT 4 is still active and recently it is version apped and added some useful code on the repositly. The DL framework is moved

Use Lilly MedChem rules for scoring of REINVENT4 #cheminformatics #reinvent4 #rdkit

Now I’m reading code of new version of REINVENT4. The pacakge supports not only json but also toml format config file. It make easy to set config for users. And I found that this version seems easy add new scoring function which defined by users. Long time ago, I wrote blog post about Lilly MedChemRules.

Try to use new version of compound generator REINVENT4 #reinvent #RDKit #cheminfo

Recently there are lots of Deep Learning based compound generators which are called AI compound generator in some case are reported. One of the useful and my favorite package is REINVENT developed by AstraZeneca’s team. Original repository of Reinvent is archived so I thought that the development is completed or they took into the project

Generate molecules with Link-invent #RDKit #RINVENT #chemoinformatics

General molecular generator with deep learning approach is difficult to fix substructure. But common SAR expansion by medchem is focus on specific part such as terminal part, core and linker. Linker is defined as a part which connect parts of molecules. Linker is important of drug design and is called scaffold when the linker connets