☆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:
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆11Sep 2, 2024Updated 2 years ago
- aligning molecules☆10Apr 24, 2021Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆41Jul 6, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆18Aug 5, 2023Updated 3 years ago
- Open-source docking pipeline leveraging pairwise statistics☆16Jul 26, 2024Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Paper for release☆11Sep 24, 2021Updated 5 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 3 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated last year
- K-Means clustering of molecules with the FASS library from Facebook AI Research☆11Apr 22, 2019Updated 7 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Cloud-based Drug Binding Structure Prediction☆52Aug 27, 2026Updated 2 months ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- A deep learning framework for molecular docking☆1,007Updated this week
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 5 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆77Apr 21, 2026Updated 6 months 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
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆194Feb 7, 2022Updated 4 years ago
- Implementation of the Kdeep Paper☆22Feb 18, 2021Updated 5 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.
- ☆32Apr 18, 2025Updated last year
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 5 years ago
- CRAN Task View: Clinical Trial Design, Monitoring, and Analysis☆11Oct 3, 2026Updated 3 weeks ago
- A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.☆11May 4, 2022Updated 4 years ago
- Molecular docking with Alchemical Interaction Grids☆33Nov 6, 2025Updated 11 months 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…☆78Aug 23, 2022Updated 4 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆168Apr 7, 2023Updated 3 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆10Mar 11, 2023Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆29Nov 7, 2025Updated 11 months ago
- ☆23Jan 25, 2023Updated 3 years ago
- Fast, accurate construction of multiple sequence alignments from protein language embeddings☆23Jul 22, 2026Updated 3 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆78Sep 7, 2026Updated last month
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆22Sep 8, 2020Updated 6 years ago