implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
☆72Feb 9, 2026Updated 3 weeks ago
Alternatives and similar repositories for watvina
Users that are interested in watvina are comparing it to the libraries listed below
Sorting:
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆17Sep 14, 2022Updated 3 years ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆21Feb 11, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Jan 27, 2026Updated last month
- ☆18Jul 14, 2024Updated last year
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆154Feb 27, 2026Updated last week
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆67Jul 20, 2025Updated 7 months ago
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 8 years ago
- Supernova's MM-PBSA binding free energy calculation tool.☆11Updated this week
- SE(3) diffusion models for generating CDR loops☆10Feb 6, 2024Updated 2 years ago
- ☆55May 9, 2025Updated 9 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆206Sep 22, 2023Updated 2 years ago
- Neural relational inference for molecular dynamics simulations☆59May 30, 2023Updated 2 years ago
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆286Dec 23, 2025Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆74Aug 11, 2023Updated 2 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Apr 11, 2025Updated 10 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- ☆21Oct 2, 2024Updated last year
- 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
- ☆113Apr 17, 2023Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 2 years ago
- Lightweight induced fit docking☆21May 22, 2023Updated 2 years ago
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 3 weeks ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆17Feb 27, 2018Updated 8 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆95Feb 18, 2026Updated 2 weeks ago
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆325Oct 6, 2025Updated 5 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
- Package for reading, analysis and visualization of metadynamics HILLS☆39Nov 28, 2023Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Mar 19, 2025Updated 11 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago