Open-source online virtual screening tools for large databases
☆35Dec 20, 2025Updated 2 months ago
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]☆34Feb 18, 2026Updated last week
- ☆16Apr 10, 2019Updated 6 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 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 9 months ago
- ☆13May 15, 2024Updated last year
- Open-source protein-based pharmacophore modeling software☆36Feb 15, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- 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 7 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 11 months ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated last month
- ☆19Feb 25, 2025Updated last year
- Web application for protein-ligand binding sites analysis and visualization☆16Jan 9, 2023Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated last month
- volume calculation and segmentation☆36May 20, 2024Updated last year
- ☆54Jan 17, 2026Updated last month
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated last week
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆43Feb 20, 2026Updated last week
- A Python package for processing molecules with RDKit in scikit-learn☆214Updated this week
- ☆101Feb 24, 2025Updated last year
- Pymol ScrIpt COllection (PSICO)☆65Feb 19, 2026Updated last week
- Structure-informed machine learning for kinase modeling☆61Feb 23, 2026Updated last week
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- ☆12Apr 8, 2025Updated 10 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated last year
- ☆92Aug 23, 2024Updated last year
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆50Nov 3, 2025Updated 3 months ago
- ☆27Updated this week
- programs and scripts for molecular structure analysis☆11Mar 3, 2025Updated 11 months ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- ☆13Dec 14, 2023Updated 2 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- ☆11Oct 10, 2024Updated last year
- ☆14Mar 7, 2024Updated last year
- ☆12Jul 5, 2024Updated last year
- Molecular filtering for drug discovery.☆72May 19, 2025Updated 9 months ago
- Materials from the 2016 RDKit UGM☆41Jan 9, 2017Updated 9 years ago