ETHmodlab / molecular_design_with_beam_searchLinks
☆23Updated 3 years ago
Alternatives and similar repositories for molecular_design_with_beam_search
Users that are interested in molecular_design_with_beam_search are comparing it to the libraries listed below
Sorting:
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆34Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 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
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆23Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆32Updated last year
- Machine learning accelerated docking screens☆56Updated 5 months ago
- ☆28Updated 2 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- ☆37Updated 4 years ago
- ☆28Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆26Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- ☆14Updated 3 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- Useful functions for working with small molecules☆53Updated 6 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago