iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods. The algorithm is based on a freely available AmberTools18 which can be easily installed via conda
☆13Oct 10, 2023Updated 3 years ago
Alternatives and similar repositories for iPBSA
Users that are interested in iPBSA are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Jul 16, 2023Updated 3 years ago
- ☆54Jan 17, 2026Updated 9 months ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- a VMD plugin for binding affinity prediction using end-point free energy methods☆30Apr 23, 2016Updated 10 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13May 17, 2026Updated 5 months ago
- Gaussian accelerated Molecular Dynamics in OpenMM☆10Jan 7, 2025Updated last year
- ☆17Nov 14, 2022Updated 3 years ago
- Open-ended, programmable version of the open-source and open-hardware portable GaudiLabs USB-powered PocketPCR device with associated PC-…☆11Dec 5, 2023Updated 2 years ago
- a tool for protein-ligand binding affinity prediction☆38Mar 12, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- ☆24Jan 16, 2024Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆57Apr 18, 2026Updated 6 months ago
- ☆15Jun 7, 2022Updated 4 years ago
- Free Parametrization for Small Molecules☆66Jun 30, 2026Updated 3 months ago
- Python Toolbox For Rosetta Silent Files Processing☆10Aug 2, 2021Updated 5 years ago
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆17Jun 30, 2026Updated 3 months ago
- ☆29May 5, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- ☆16Aug 8, 2025Updated last year
- MD pharmacophores and virtual screening☆35Dec 15, 2023Updated 2 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Oct 14, 2026Updated 2 weeks ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated last year
- An accurate and trainable end-to-end protein-ligand docking framework☆151Mar 24, 2025Updated last year
- CADEE: Computer-Aided Directed Evolution of Enzymes☆17Nov 7, 2023Updated 2 years ago
- ☆15Jul 7, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Various errors for tabular/structured/time-series data☆19Sep 25, 2026Updated last month
- ☆10Jul 29, 2025Updated last year
- ☆17Jul 29, 2021Updated 5 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Sep 17, 2026Updated last month
- binding free energy estimator 2☆148Oct 1, 2026Updated 3 weeks ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago