Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
☆38Jul 15, 2026Updated last week
Alternatives and similar repositories for shepherd-score
Users that are interested in shepherd-score are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆94Mar 31, 2026Updated 3 months ago
- ☆13Jul 5, 2024Updated 2 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 11 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆77Mar 27, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jun 5, 2026Updated last month
- 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.
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- 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
- ☆57Jan 15, 2026Updated 6 months ago
- ☆138Jul 14, 2026Updated last week
- ☆19Jul 8, 2022Updated 4 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆39Jan 26, 2026Updated 6 months ago
- ☆15Aug 8, 2025Updated 11 months ago
- Generate Simple Pharmacophore Models with RDKit☆49Mar 10, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 3 months ago
- ☆40Feb 20, 2026Updated 5 months ago
- ☆21Jun 2, 2026Updated last month
- ☆78Feb 17, 2026Updated 5 months ago
- ☆21May 28, 2025Updated last year
- ☆54Jan 17, 2026Updated 6 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆21Updated this 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.
- 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
- Open-source online virtual screening tools for large databases☆47Mar 11, 2026Updated 4 months ago
- ☆60May 9, 2025Updated last year
- ☆27May 15, 2019Updated 7 years ago
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆15Jun 30, 2026Updated 3 weeks ago
- De novo drug design with deep interactome learning☆21Mar 19, 2026Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆300Dec 23, 2025Updated 7 months ago
- ☆27May 16, 2026Updated 2 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆71Nov 6, 2025Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Jan 4, 2025Updated last year
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆31Updated this week
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆18May 16, 2026Updated 2 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆83Mar 18, 2026Updated 4 months ago