Open-source online virtual screening tools for large databases
☆35Mar 11, 2026Updated last week
Alternatives and similar repositories for pharmit
Users that are interested in pharmit are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 9 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆34Updated this week
- Open-source protein-based pharmacophore modeling software☆37Feb 15, 2025Updated last year
- ☆14May 15, 2024Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 months ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- ☆101Feb 24, 2025Updated last year
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆75Mar 27, 2025Updated 11 months ago
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated 11 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated 10 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Parallel Molecular Docking using PLANTS software☆14Dec 8, 2024Updated last year
- ☆16Jun 23, 2025Updated 8 months ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated 3 weeks ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆89Jul 15, 2025Updated 8 months ago
- ☆93Aug 23, 2024Updated last year
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated last year
- volume calculation and segmentation☆37May 20, 2024Updated last year
- ☆11Oct 1, 2021Updated 4 years ago
- Kinase-focused fragment library☆68Jan 28, 2026Updated last month
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated 2 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆50Nov 3, 2025Updated 4 months ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆44Mar 12, 2026Updated last week
- ☆54Jan 17, 2026Updated 2 months ago
- Materials from the 2016 RDKit UGM☆41Jan 9, 2017Updated 9 years ago
- ☆13Apr 8, 2025Updated 11 months ago
- ☆16Sep 30, 2024Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆55Updated this week
- ☆12Jul 5, 2024Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆130Mar 16, 2023Updated 3 years ago
- Web application for protein-ligand binding sites analysis and visualization☆16Jan 9, 2023Updated 3 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆217Updated this week
- ☆14Dec 14, 2023Updated 2 years ago
- Structure-informed machine learning for kinase modeling☆62Mar 15, 2026Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month