VirtualFlow for Virtual Screening
☆187Aug 31, 2025Updated 6 months ago
Alternatives and similar repositories for VFVS
Users that are interested in VFVS are comparing it to the libraries listed below
Sorting:
- VirtualFlow for Ligand Preparation☆63Aug 31, 2025Updated 6 months ago
- ☆32Jan 27, 2024Updated 2 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jun 2, 2023Updated 2 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- AutoDock for GPUs and other accelerators☆572Mar 10, 2026Updated last week
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- The code for the QuickVina homepage.☆36Nov 7, 2022Updated 3 years ago
- ☆137Nov 18, 2018Updated 7 years ago
- A deep learning framework for molecular docking☆871Feb 26, 2026Updated 3 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆655Oct 30, 2025Updated 4 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Oct 15, 2021Updated 4 years ago
- Accurately speed up AutoDock Vina☆163Nov 7, 2023Updated 2 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- Official repository for the Deep Docking protocol☆125Nov 30, 2023Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated 2 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆101Feb 24, 2025Updated last year
- AutoDock Vina☆941Feb 25, 2026Updated 3 weeks ago
- an integrated tool for molecular docking and virtual screening☆77Jun 19, 2025Updated 9 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Simple package for fast molecular similarity searches☆165Mar 11, 2026Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆63Dec 17, 2025Updated 3 months ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Mar 4, 2026Updated 2 weeks ago
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- Speed virtual screening by 50X☆98Mar 24, 2023Updated 2 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 6 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆18Sep 11, 2022Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- PCA and normal mode analysis of proteins☆20May 16, 2024Updated last year
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆450Mar 9, 2026Updated last week
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- Interface for AutoDock, molecule parameterization☆347Mar 6, 2026Updated 2 weeks ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆117Oct 27, 2023Updated 2 years ago