DS3Lab / RosENetLinks
☆37Updated 4 years ago
Alternatives and similar repositories for RosENet
Users that are interested in RosENet are comparing it to the libraries listed below
Sorting:
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆56Updated last year
- ☆26Updated 5 years ago
- ☆37Updated 4 years ago
- ☆26Updated last year
- This is a machine-learning based protein-ligand scoring function.☆51Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- ☆25Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆25Updated last year
- ☆74Updated 2 years ago
- ☆38Updated 4 years ago
- ☆45Updated 4 years ago
- ☆20Updated 2 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆62Updated 3 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 3 years ago
- ☆56Updated 2 years ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 4 years ago
- Implementation of the Kdeep Paper☆21Updated 4 years ago
- graph generative model for molecule☆39Updated 5 years ago
- ☆26Updated 2 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- ☆14Updated 5 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- ☆17Updated last year
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆80Updated 5 years ago
- ☆24Updated 2 years ago
- Code for memory-assisted reinforcement learning☆23Updated 4 years ago