yydiao1025 / MacFragLinks
☆29Updated 2 years ago
Alternatives and similar repositories for MacFrag
Users that are interested in MacFrag are comparing it to the libraries listed below
Sorting:
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago
- ☆53Updated 8 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 8 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆38Updated 7 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆22Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆41Updated 9 months ago
- ☆56Updated last year
- Code used to mine surfaces.☆25Updated 10 months ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Examples of MolScore implementations☆11Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- ☆26Updated last year
- ☆28Updated 2 years ago
- ☆31Updated 4 months ago
- ☆17Updated 3 years ago
- ☆18Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- ☆39Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆47Updated 5 years ago
- ☆19Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆63Updated 2 years ago