AI-powered Virtual Screening
☆85Jun 23, 2023Updated 2 years ago
Alternatives and similar repositories for PyRMD
Users that are interested in PyRMD are comparing it to the libraries listed below
Sorting:
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆54Jan 17, 2026Updated last month
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ☆101Feb 24, 2025Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 2 years ago
- ☆42Apr 21, 2022Updated 3 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 5 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- ☆37Oct 20, 2022Updated 3 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- ☆21Dec 11, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Speed virtual screening by 50X☆98Mar 24, 2023Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Feb 21, 2026Updated last week
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Sep 2, 2025Updated 5 months ago
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆140Nov 10, 2025Updated 3 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
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- ☆25Mar 11, 2022Updated 3 years ago
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 5 months ago
- ☆12Dec 10, 2020Updated 5 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago