PaccMann / paccmann_rlLinks
Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6
☆32Updated 3 years ago
Alternatives and similar repositories for paccmann_rl
Users that are interested in paccmann_rl are comparing it to the libraries listed below
Sorting:
- ☆37Updated 4 years ago
- ☆28Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- ☆73Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆53Updated 3 years ago
- ☆38Updated 4 years ago
- ☆30Updated 2 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Guided Conditional Wasserstein GAN for De Novo Protein Design☆37Updated 4 years ago
- ☆31Updated 6 years ago
- Massively-Parallel Natural Extension of Reference Frame☆31Updated 2 years ago
- Fréchet ChemNet Distance on PyTorch☆48Updated 6 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 2 months ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 2 months ago
- Reaction SMILES-AA mapping via language modelling☆29Updated 8 months ago
- Molecular vectorization and batch generation☆51Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- RXN for biochemical reactions☆68Updated 2 years ago
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- ☆37Updated 4 years ago
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- ☆89Updated 2 years ago
- ☆11Updated last year
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated last year