Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
☆10Jul 17, 2026Updated 3 months ago
Alternatives and similar repositories for pocket-cfdm
Users that are interested in pocket-cfdm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Dec 4, 2023Updated 2 years ago
- ☆12Jul 31, 2020Updated 6 years ago
- ☆19Jul 8, 2022Updated 4 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated this week
- ☆17Nov 19, 2023Updated 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.
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- ☆37Oct 20, 2022Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆10Mar 27, 2025Updated last year
- ☆10Jun 24, 2023Updated 3 years ago
- ☆34Mar 19, 2023Updated 3 years ago
- StarGazer is a tool designed for rapidly assessing drug repositioning opportunities. It combines multi-source, multi-omics data with a no…☆40Aug 14, 2023Updated 3 years ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆12Jun 10, 2023Updated 3 years ago
- ☆28Aug 20, 2022Updated 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.
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated 2 years ago
- ☆11Sep 2, 2024Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆32Oct 13, 2026Updated last week
- ☆33Jun 8, 2022Updated 4 years ago
- Code to analyze the data from DNA-encoded libraries (DELs)☆12Jul 12, 2023Updated 3 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jul 6, 2026Updated 3 months ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- 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.
- MD pharmacophores and virtual screening☆35Dec 15, 2023Updated 2 years ago
- Official repository for "Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction", authored by María Jimena Martínez and coworke…☆10Apr 11, 2023Updated 3 years ago
- ☆12Jul 5, 2024Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆31Dec 30, 2022Updated 3 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆40Mar 19, 2025Updated last year
- ☆10Feb 1, 2024Updated 2 years ago
- ☆17May 14, 2022Updated 4 years ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- Python based scripts for D3R grand challenge 2 analysis☆16Apr 25, 2017Updated 9 years 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.
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆31Oct 16, 2023Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- ☆12Jun 14, 2022Updated 4 years ago
- Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) calculations in protein-protein and protein-ligand systems☆11Mar 30, 2022Updated 4 years ago
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- ☆20Jun 21, 2022Updated 4 years ago
- ☆10Mar 8, 2024Updated 2 years ago