Binding pocket optimization based on force fields and docking scoring functions
☆39Mar 19, 2025Updated last year
Alternatives and similar repositories for pocketoptimizer
Users that are interested in pocketoptimizer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Analysis and design of protein-protein or protein-peptide interactions based on atlas database.☆15Sep 27, 2022Updated 3 years ago
- Automated construction of protein chimeras and their analysis.☆15Sep 29, 2023Updated 2 years ago
- PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion☆13Jul 4, 2024Updated 2 years ago
- A protein structure dataset that combines 3D atomic coordinates with biophysical and evolutionary properties for every atom in every "cle…☆39Jul 25, 2024Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- 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.
- Structure-based self-supervised learning enables ultrafast prediction of stability changes upon mutations☆116Apr 15, 2026Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- PARCE version 1.0☆12Feb 1, 2021Updated 5 years ago
- Deep learning framework for protein sequence design from a backbone scaffold that can leverage the molecular context including non-protei…☆50Nov 4, 2025Updated 9 months ago
- Scoring methods for predicting the DDG upon protein mutation☆17Feb 20, 2023Updated 3 years ago
- Clusters protein chains based on CA distance difference☆19Jul 22, 2026Updated last month
- ☆11Sep 2, 2024Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 3 years ago
- ☆18Mar 13, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆13May 24, 2026Updated 3 months ago
- Pipeline for Nanopore sequencing: demultiplexing, variant calling, and quality visualization with error handling.☆12May 10, 2026Updated 3 months ago
- ProteinDesign with RFdiffusion and ProteinMPNN/LigandMPNN☆24Mar 6, 2025Updated last year
- scripts and facilities for in-silico mutagenesis with FoldX☆71Mar 9, 2026Updated 5 months ago
- ☆17Sep 26, 2025Updated 11 months ago
- development repository for PyInteraph2☆23Jun 18, 2026Updated 2 months ago
- ☆21Oct 31, 2024Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Aug 10, 2026Updated 2 weeks ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆76Jun 30, 2026Updated 2 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- Screening protocol with AUTODOCK-GPU☆14Feb 27, 2023Updated 3 years ago
- Molecular docking with Alchemical Interaction Grids☆32Nov 6, 2025Updated 9 months ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆25Jul 28, 2024Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆85Apr 6, 2025Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Jul 17, 2026Updated last month
- 3D ligand-based pharmacophore modeling☆55Apr 18, 2026Updated 4 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆86May 18, 2026Updated 3 months ago
- Universal framework for physically based computational protein design☆36Aug 19, 2023Updated 3 years ago
- A curated, interactive directory of protein design research groups worldwide.☆20Aug 16, 2026Updated 2 weeks ago
- Watvina is not all you need for docking, but with torsion, water, pharmacophore, scaffold, post-minimization functions.☆74Aug 6, 2026Updated 3 weeks ago
- Python package to manage protein structures and their annotations☆46Mar 18, 2026Updated 5 months ago
- ☆30May 15, 2023Updated 3 years ago
- ☆51Jun 15, 2026Updated 2 months ago