Interaction Fingerprints for protein-ligand complexes and more
☆503May 19, 2026Updated 3 weeks ago
Alternatives and similar repositories for ProLIF
Users that are interested in ProLIF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆688Oct 30, 2025Updated 7 months ago
- A deep learning framework for molecular docking☆932Feb 26, 2026Updated 3 months ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆277Oct 30, 2023Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,021May 29, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Interface for AutoDock, molecule parameterization☆371Updated this week
- Open Drug Discovery Toolkit☆464Dec 13, 2022Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆223Mar 4, 2026Updated 3 months ago
- PDBFixer fixes problems in PDB files☆655Mar 10, 2026Updated 3 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆433May 20, 2026Updated 3 weeks ago
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆173May 22, 2026Updated 3 weeks ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- CReM: chemically reasonable mutations framework☆274Mar 17, 2026Updated 2 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆328Jan 7, 2026Updated 5 months ago
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆397Sep 16, 2025Updated 8 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 5 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆197Jan 27, 2022Updated 4 years ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- active learning for accelerated high-throughput virtual screening☆207Jun 15, 2024Updated last year
- Cloud-based molecular simulations for everyone☆492Jan 20, 2026Updated 4 months ago
- ☆101Feb 24, 2025Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆403Nov 16, 2023Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆240Apr 21, 2026Updated last month
- HTMD: Programming Environment for Molecular Discovery☆274Updated this week
- The Open Free Energy toolkit☆297Jun 5, 2026Updated last week
- ☆100Aug 23, 2024Updated last year
- Molecular Processing Made Easy.☆537May 20, 2026Updated 3 weeks ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,524May 2, 2025Updated last year
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆473Mar 9, 2026Updated 3 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆370Apr 27, 2026Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆193Jan 22, 2026Updated 4 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated last week
- pythonic interface to virtual screening software☆91Sep 4, 2025Updated 9 months ago