molinfo-vienna / apo2ph4View external linksLinks
A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
☆32May 22, 2025Updated 8 months ago
Alternatives and similar repositories for apo2ph4
Users that are interested in apo2ph4 are comparing it to the libraries listed below
Sorting:
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Jul 15, 2025Updated 7 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆20Oct 26, 2025Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Mar 11, 2024Updated last year
- Open-source online virtual screening tools for large databases☆35Dec 20, 2025Updated last month
- ☆13May 15, 2024Updated last year
- Fully automated high-throughput MD pipeline☆88Updated this week
- ☆21Dec 11, 2024Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Feb 1, 2023Updated 3 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Dec 30, 2025Updated last month
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Mar 27, 2025Updated 10 months ago
- Open-source protein-based pharmacophore modeling software☆36Feb 15, 2025Updated last year
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months ago
- ☆16Apr 10, 2019Updated 6 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 5 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- ☆14Mar 7, 2024Updated 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
- ☆101Feb 24, 2025Updated 11 months ago
- ☆54May 9, 2025Updated 9 months ago
- ☆28Aug 20, 2022Updated 3 years ago
- ☆12Oct 9, 2024Updated last year
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆15Feb 4, 2025Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆128Jan 13, 2026Updated last month
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 3 months ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Sep 4, 2023Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Jan 28, 2026Updated 2 weeks ago
- ☆21Oct 2, 2024Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 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 7 months ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆17Feb 27, 2018Updated 7 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆14Jan 25, 2024Updated 2 years ago