pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)
☆11Mar 25, 2024Updated 2 years ago
Alternatives and similar repositories for WaterDock_pymol
Users that are interested in WaterDock_pymol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pocket dynamics analysis tool☆18Sep 9, 2026Updated 2 weeks ago
- WaterDock-2.0 implementation with Akshay Sridhar☆22Nov 2, 2023Updated 2 years 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
- readme☆18Aug 7, 2026Updated last month
- ☆13Jul 11, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆12Oct 9, 2024Updated last year
- ☆11Mar 28, 2024Updated 2 years ago
- ☆12Jul 5, 2024Updated 2 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 8 months ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- ☆14Apr 8, 2025Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Sep 17, 2026Updated last week
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆15Jan 26, 2022Updated 4 years ago
- ☆19Jun 27, 2024Updated 2 years 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.
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- few-shot compound activity regression☆12Aug 19, 2024Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆72Jul 20, 2025Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆17Apr 19, 2017Updated 9 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆20Jun 3, 2025Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆31Oct 16, 2023Updated 2 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆46Apr 22, 2023Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- ☆26Jul 14, 2024Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 6 months ago
- Predicting the effect of mutations on protein stability and protein binding affinity using pretrained neural networks and a ranking objec…☆22Mar 29, 2021Updated 5 years ago
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 7 months ago
- For the purpose of post progressing of MD carried by gromacs☆24Jul 2, 2025Updated last year
- 好的CADD教程，资源总结☆26Apr 8, 2024Updated 2 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.
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆28Sep 13, 2026Updated last week
- Analysis of contacts in molecular dynamics trajectories☆48Nov 4, 2019Updated 6 years ago
- Dynamics PyMOL Plugin☆49Apr 19, 2024Updated 2 years ago
- PVLB: Patrick's Linux/Nginx/Haproxy Load balancer configuration☆11Oct 27, 2014Updated 11 years ago
- ☆28Jul 3, 2024Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 6 months ago