☆101Feb 24, 2025Updated last year
Alternatives and similar repositories for VSFlow
Users that are interested in VSFlow are comparing it to the libraries listed below
Sorting:
- ☆54Jan 17, 2026Updated last month
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated last month
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆55May 9, 2025Updated 9 months ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 5 months ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 9 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Sep 2, 2025Updated 6 months ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- ☆16Dec 2, 2025Updated 3 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆133Jan 13, 2026Updated last month
- ☆11Oct 1, 2021Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 months ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆114Dec 5, 2025Updated 3 months ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆88Oct 27, 2023Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- ☆26Oct 31, 2022Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 4 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- ☆174Apr 22, 2022Updated 3 years ago
- Python for chemoinformatics☆52Apr 21, 2019Updated 6 years ago
- ☆57Mar 14, 2024Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆158Feb 17, 2026Updated 2 weeks ago
- Some useful RDKit functions☆222Jan 12, 2026Updated last month
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago