pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)
☆11Mar 25, 2024Updated last year
Alternatives and similar repositories for WaterDock_pymol
Users that are interested in WaterDock_pymol are comparing it to the libraries listed below
Sorting:
- Pocket dynamics analysis tool☆18May 8, 2025Updated 9 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☆18Jan 12, 2026Updated last month
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- ☆12Apr 8, 2025Updated 10 months ago
- ☆12Jul 5, 2024Updated last year
- 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
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 9 months ago
- ☆13Apr 11, 2018Updated 7 years ago
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- 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 7 months ago
- Some GROMACS tutorials using methane and water☆15Dec 7, 2016Updated 9 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Feb 23, 2026Updated last week
- ☆19Jun 27, 2024Updated last year
- ☆18Jul 14, 2024Updated last year
- Analysis of contacts in molecular dynamics trajectories☆45Nov 4, 2019Updated 6 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
- Tutorial to build AMBER compatable protein+lipid systems☆16Apr 19, 2017Updated 8 years ago
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated 3 weeks ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆21Feb 11, 2025Updated last year
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 8 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Dynamics PyMOL Plugin☆48Apr 19, 2024Updated last year
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Apr 22, 2023Updated 2 years ago
- Main repository for METAGUI3☆20Jun 19, 2021Updated 4 years ago
- Lightweight induced fit docking☆21May 22, 2023Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- 好的CADD教程，资源总结☆25Apr 8, 2024Updated last year
- ☆27Jul 3, 2024Updated last year
- A repository for tutorials and FAQ's about LigParGen☆24Aug 12, 2018Updated 7 years ago
- hyb: a bioinformatics pipeline for the analysis of CLASH (crosslinking, ligation and sequencing of hybrids) data☆13Jul 12, 2024Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- 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
- Computer aided proximal decaging as a universal strategy for temporal protein activation☆28May 26, 2025Updated 9 months ago