☆57Mar 14, 2024Updated last year
Alternatives and similar repositories for DEVELOP
Users that are interested in DEVELOP are comparing it to the libraries listed below
Sorting:
- ☆17Sep 14, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆25Mar 11, 2022Updated 3 years ago
- ☆135Nov 6, 2022Updated 3 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- ☆54Jan 17, 2026Updated last month
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 4 years ago
- ☆55May 9, 2025Updated 9 months ago
- ☆14Jan 11, 2022Updated 4 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆88Jul 15, 2025Updated 7 months ago
- ☆17Nov 14, 2022Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- ☆12Jul 5, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- ☆64Mar 11, 2023Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Jan 27, 2022Updated 4 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 5 months ago
- ☆41Nov 10, 2020Updated 5 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆130Mar 16, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- De Novo Drug Design with RNNs and Transformers☆172Feb 19, 2026Updated last week
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- ☆174Apr 22, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- ☆23Jul 27, 2021Updated 4 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago