☆28Oct 30, 2023Updated 2 years ago
Alternatives and similar repositories for scripts
Users that are interested in scripts are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Sep 2, 2024Updated last year
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Apr 8, 2026Updated 2 months ago
- ☆14Jan 11, 2022Updated 4 years ago
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 4 months 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.
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 3 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 7 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 7 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆73Aug 23, 2022Updated 3 years ago
- A deep learning framework for molecular docking☆923Feb 26, 2026Updated 3 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.
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆41Jul 6, 2021Updated 4 years ago
- ESM-driven Pocket Cross Similarity☆16Aug 11, 2025Updated 9 months ago
- ☆32Apr 18, 2025Updated last year
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 4 years ago
- Implementation of the Kdeep Paper☆22Feb 18, 2021Updated 5 years ago
- Open-source protein-based pharmacophore modeling software☆40Feb 15, 2025Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66Jun 2, 2026Updated last week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆75Apr 21, 2026Updated last month
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆77Sep 23, 2025Updated 8 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Prediction of Protein-Small molecule binding affinities☆21Oct 1, 2025Updated 8 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆28Oct 15, 2021Updated 4 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Structure-Informed Protein Language Model☆38Feb 15, 2024Updated 2 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Rosetta FunFolDes – a general framework for the computational design of functional proteins.☆21Apr 12, 2019Updated 7 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 9 months ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆24Nov 21, 2019Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Rigid body fitting of atomic strucures in cryo-electron microscopy density maps☆24May 20, 2026Updated 2 weeks ago
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆22Sep 8, 2020Updated 5 years ago
- ☆20Jun 2, 2026Updated last week
- PyRod - Tracing water molecules in molecular dynamics simulations☆59Oct 31, 2025Updated 7 months ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 3 years ago
- Machine learning experiments for CheckMyBlob☆14Jun 14, 2018Updated 7 years ago
- active learning for accelerated high-throughput virtual screening☆207Jun 15, 2024Updated last year