Software for automated analysis of molecular dynamics trajectories
☆73Feb 15, 2026Updated 2 weeks ago
Alternatives and similar repositories for FastMDAnalysis
Users that are interested in FastMDAnalysis are comparing it to the libraries listed below
Sorting:
- ☆21Dec 11, 2024Updated last year
- ☆17Feb 2, 2026Updated last month
- BindCraft modified to make PyRosetta use and installation optional: no license needed☆121Nov 30, 2025Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- [Bioinformatics 2025] Official implementation of the paper "ParaSurf: A Surface-Based Deep Learning Approach for Paratope-Antigen Interac…☆29Jan 28, 2026Updated last month
- ☆11Aug 13, 2025Updated 6 months ago
- SableBind is an open-source framework dedicated to predicting protein-ligand binding affinity☆13Feb 6, 2025Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆13Oct 23, 2024Updated last year
- ☆11Jul 1, 2024Updated last year
- ☆13Oct 9, 2024Updated last year
- Energy-guided binder design pipeline built on BindCraft☆16Jun 6, 2025Updated 8 months ago
- ☆13Apr 15, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- ELViM is a method for visualizing the energy landscapes of biomolecules simulations.☆12Aug 18, 2025Updated 6 months ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Boltzina: Efficient and Accurate Virtual Screening via Docking-Guided Binding Prediction with Boltz-2☆80Dec 6, 2025Updated 2 months ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- EvolveX, a de novo antibody computational design pipeline.☆22Sep 18, 2025Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆88Oct 6, 2025Updated 4 months ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- BayeshERG Official Repository☆16May 30, 2025Updated 9 months ago
- Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)☆28Apr 2, 2025Updated 11 months ago
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated 9 months ago
- Code for designing biased protein states☆61Feb 13, 2026Updated 2 weeks ago
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆38Oct 1, 2024Updated last year
- ☆40Jul 8, 2023Updated 2 years ago
- ☆17Jun 16, 2022Updated 3 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Feb 20, 2025Updated last year
- ☆15Apr 14, 2023Updated 2 years ago
- ☆23Jan 17, 2026Updated last month
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 3 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months 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
- ☆16Oct 26, 2024Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆21Apr 23, 2025Updated 10 months ago