A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
☆33May 22, 2025Updated 11 months ago
Alternatives and similar repositories for apo2ph4
Users that are interested in apo2ph4 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆95Jul 15, 2025Updated 9 months ago
- Open-source online virtual screening tools for large databases☆39Mar 11, 2026Updated last month
- Open-source protein-based pharmacophore modeling software☆38Feb 15, 2025Updated last year
- ☆14May 15, 2024Updated last year
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆21Oct 26, 2025Updated 6 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 8 months ago
- Fully automated high-throughput MD pipeline☆92Mar 11, 2026Updated last month
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- ☆101Feb 24, 2025Updated last year
- ☆21Dec 11, 2024Updated last year
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆113May 8, 2025Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆58Oct 31, 2025Updated 6 months 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.
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 7 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆58May 1, 2026Updated last week
- ☆16Apr 10, 2019Updated 7 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆76Mar 27, 2025Updated last year
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆17Feb 4, 2025Updated last year
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 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 10 months ago
- ☆12Oct 9, 2024Updated last year
- ☆14Mar 7, 2024Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆53Apr 18, 2026Updated 3 weeks ago
- ☆28Aug 20, 2022Updated 3 years ago
- 💊 Cutting-edge automation of computational drug discovery pipelines☆33Jul 24, 2025Updated 9 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆140Jan 13, 2026Updated 3 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆49Jan 28, 2026Updated 3 months ago
- ☆57May 9, 2025Updated 11 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- An open library to work with pharmacophores.☆51Jul 6, 2023Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆26Oct 31, 2022Updated 3 years ago