☆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. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 7 months ago
- ☆54Jan 17, 2026Updated 2 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Kinase-focused fragment library☆68Jan 28, 2026Updated last month
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 6 months ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆13Jul 11, 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
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 7 months ago
- ☆56May 9, 2025Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 10 months ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 months ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆87Sep 2, 2025Updated 6 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆135Jan 13, 2026Updated 2 months ago
- Molecular filtering for drug discovery.☆73May 19, 2025Updated 10 months ago
- ☆16Dec 2, 2025Updated 3 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆114Dec 5, 2025Updated 3 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated 2 weeks ago
- ☆11Oct 1, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆57Mar 14, 2024Updated 2 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 9, 2025Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 8 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆131Mar 16, 2023Updated 3 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆285Dec 15, 2025Updated 3 months ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 4 years ago
- ☆174Apr 22, 2022Updated 3 years ago
- ☆135Nov 6, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Python for chemoinformatics☆52Apr 21, 2019Updated 6 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago