pfizer-opensource / transform-moleculesLinks
☆17Updated 2 years ago
Alternatives and similar repositories for transform-molecules
Users that are interested in transform-molecules are comparing it to the libraries listed below
Sorting:
- ☆22Updated 2 years ago
- ☆28Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆38Updated 7 months ago
- ☆17Updated 3 years ago
- ☆29Updated 2 years ago
- ☆26Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- ☆26Updated 3 years ago
- Code Space of SynLlama☆42Updated last month
- ☆41Updated 9 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆49Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆30Updated 9 months ago
- ☆39Updated 2 years ago
- ☆31Updated 4 months ago
- ☆53Updated 8 months ago
- ☆56Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆28Updated 3 years ago
- 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
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- ☆38Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- ☆18Updated 2 years ago
- ☆24Updated 2 years ago
- ☆17Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago