Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein complex data with two-dimensional drug-like molecule data by utilizing coarse-grained pharmacophore points sampled from diffusion models, thereby enriching the training data for generative models.
☆16Sep 13, 2025Updated 6 months ago
Alternatives and similar repositories for CMD-GEN
Users that are interested in CMD-GEN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆27Dec 5, 2025Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆13Nov 26, 2024Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆61Updated this week
- ☆12Jun 16, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DeepSP is an antibody-specific surrogate CNN model that can generate 30 spatial properties of an antibody solely based on their sequences…☆19Feb 23, 2026Updated last month
- ☆14Mar 7, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Jan 29, 2026Updated 2 months ago
- ☆11Aug 13, 2025Updated 7 months ago
- ☆13Oct 9, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- Computer-aided synthesis planning☆47Mar 20, 2026Updated last week
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- 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
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 10 months ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ☆14Oct 23, 2024Updated last year
- ☆12Jul 5, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 11 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Mar 4, 2026Updated 3 weeks ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆70Nov 20, 2023Updated 2 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆17Sep 14, 2022Updated 3 years ago
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 8 months ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆15Feb 4, 2025Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 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 9 months ago
- ☆42Nov 10, 2020Updated 5 years ago
- ☆26Feb 11, 2026Updated last month
- ☆21Oct 2, 2024Updated last year
- ☆14Mar 6, 2024Updated 2 years ago
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆32May 17, 2024Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆76Nov 23, 2024Updated last year
- Automatic CHARMM-GUI browser interaction with Python☆18Mar 20, 2023Updated 3 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated 10 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated 11 months ago