DrugEx and LSTM_Chem
About DrugEx
CDDLeiden/DrugEx
De Novo Drug Design with RNNs and Transformers
This tool helps computational chemists and drug discovery scientists design novel small molecules with specific desired properties. You provide a set of molecular fragments or scaffolds, and the system generates new, diverse molecules optimized for attributes like predicted affinity to a target. It's used by researchers in drug discovery and medicinal chemistry to accelerate the lead optimization process.
About LSTM_Chem
topazape/LSTM_Chem
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
This project helps medicinal chemists and drug discovery scientists generate new molecular structures for drug candidates. It takes a list of existing molecule structures (in SMILES format) and creates novel, synthetically plausible molecular designs. This allows researchers to explore new chemical spaces for potential drugs.
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