Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
☆41Sep 8, 2026Updated last month
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…☆98Mar 31, 2026Updated 7 months ago
- ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design☆65Oct 23, 2026Updated last week
- ☆33Jul 27, 2026Updated 3 months ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆53Sep 27, 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.
- ☆20Oct 21, 2026Updated last week
- ☆90Feb 17, 2026Updated 8 months ago
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- ☆12Jul 5, 2024Updated 2 years ago
- ☆40Feb 20, 2026Updated 8 months ago
- ☆27May 15, 2019Updated 7 years ago
- ☆164Sep 24, 2026Updated last month
- MolWall: "Wall of molecules" interface to see and rate molecules☆13Mar 15, 2023Updated 3 years ago
- ☆11Jan 31, 2026Updated 9 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.
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated 2 years ago
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated 2 weeks ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆58Jan 15, 2026Updated 9 months ago
- ☆19Jul 8, 2022Updated 4 years ago
- ☆16Aug 8, 2025Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- LillyMol Public Code☆18Updated this week
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆17Jun 30, 2026Updated 4 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.
- Open source code for PepBFN.☆13Mar 4, 2026Updated 7 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆83Mar 27, 2025Updated last year
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- AdaptiveFlow for Ligand Preparation (AFLP)☆10May 27, 2026Updated 5 months ago
- PhoreGen: Pharmacophore-Oriented 3D Molecular Generation towards Efficient Feature-Customized Drug Discovery https://www.nature.com/artic…☆42Jan 26, 2026Updated 9 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- Ligand force matching☆12Dec 4, 2025Updated 10 months 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
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated last month
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Jul 17, 2026Updated 3 months ago
- ☆19Apr 24, 2025Updated last year
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆32Jul 22, 2026Updated 3 months ago
- ☆22Oct 3, 2026Updated last month
- ☆102Aug 23, 2024Updated 2 years ago