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☆18May 8, 2025Updated 10 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 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 8 months ago
- readme☆18Mar 13, 2026Updated last week
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 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
- ☆13Apr 11, 2018Updated 7 years ago
- ☆11Mar 28, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated 2 months ago
- ☆12Jul 5, 2024Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- ☆13Apr 8, 2025Updated 11 months ago
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆14May 1, 2023Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Mar 16, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- few-shot compound activity regression☆13Aug 19, 2024Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆67Jul 20, 2025Updated 8 months ago
- ☆19Jun 27, 2024Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 8 years ago
- ☆20Jul 14, 2024Updated last year
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- Lightweight induced fit docking☆21May 22, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆45Apr 22, 2023Updated 2 years ago
- Predicting the effect of mutations on protein stability and protein binding affinity using pretrained neural networks and a ranking objec…☆23Mar 29, 2021Updated 4 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated last week
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Nov 2, 2025Updated 4 months ago
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 8 months ago
- ProQDock is a Protein-Protein docking scoring program that uses high level coordinate driven features compiled and trained by a Support V…☆11Dec 11, 2021Updated 4 years ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Tool to predict water molecules placement and energy in ligand binding sites☆35Sep 16, 2025Updated 6 months ago
- 好的CADD教程,资源总结☆25Apr 8, 2024Updated last year
- Analysis of contacts in molecular dynamics trajectories☆45Nov 4, 2019Updated 6 years ago
- Dynamics PyMOL Plugin☆48Apr 19, 2024Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 3 weeks ago
- ☆27Jul 3, 2024Updated last year
- PVLB: Patrick's Linux/Nginx/Haproxy Load balancer configuration☆11Oct 27, 2014Updated 11 years ago