Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres
☆16Oct 2, 2024Updated last year
Alternatives and similar repositories for Pocket-to-Concavity
Users that are interested in Pocket-to-Concavity are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 3 months ago
- De novo design of small molecule binding sites into proteins☆11Apr 14, 2021Updated 5 years ago
- ☆19Sep 14, 2022Updated 3 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
- ☆20Nov 10, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆33Jul 16, 2026Updated last week
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆38Jul 15, 2026Updated 2 weeks ago
- Entropy from PDB conformational ensembles☆13Mar 28, 2024Updated 2 years ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆39Mar 19, 2025Updated last year
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- ☆17Oct 30, 2023Updated 2 years ago
- A scoring function model based on 3D convolutional neural network for protein-ligand binding affinity prediction.☆17Oct 8, 2021Updated 4 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 5 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.
- Clusters protein chains based on CA distance difference☆18Jul 22, 2026Updated last week
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Jul 23, 2026Updated last week
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 5 months ago
- mmCIF-based extension dictionary for computed structure models☆24Feb 5, 2026Updated 5 months ago
- Web application for protein-ligand binding sites analysis and visualization☆20Dec 27, 2025Updated 7 months ago
- PocketMaster is a flexible and automated tool for analyzing, clustering, and visualizing protein binding sites. It allows you to quickly …☆19Feb 22, 2026Updated 5 months ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆20Mar 13, 2026Updated 4 months ago
- MDverse web scrapper 🔎🔧📄☆15Feb 21, 2026Updated 5 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 6 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.
- EvolveX, a de novo antibody computational design pipeline.☆24Sep 18, 2025Updated 10 months ago
- ☆29May 5, 2025Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- Integrative modeling of PROTAC-mediated ternary complex☆36May 4, 2022Updated 4 years ago
- The pDynamo molecular modeling and simulation program☆49Nov 24, 2025Updated 8 months ago
- Python package built around protein structure and dynamics. OpenBabel-inspired objects.☆40Jun 6, 2026Updated last month
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆16May 7, 2026Updated 2 months ago
- AlphaFold-initiated replica exchange protein docking☆93Jun 5, 2025Updated last year
- PDBe MCP Servers integrate Protein Data Bank Europe resources with LLMs via Model Context Protocol. Provides seamless access to protein s…☆36Jul 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.
- ☆11Sep 2, 2024Updated last year
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Jul 2, 2024Updated 2 years ago
- Screen interactions with AlphaFold Multimer☆14Mar 10, 2025Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- protein structure prediction with precision☆29May 14, 2024Updated 2 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- Clustering tool for biomolecular structural ensembles and data in general.☆10Aug 24, 2020Updated 5 years ago