3D pharmacophore signatures and fingerprints
☆113May 8, 2025Updated 11 months ago
Alternatives and similar repositories for pmapper
Users that are interested in pmapper are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 3D ligand-based pharmacophore modeling☆53Apr 18, 2026Updated last week
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- An open library to work with pharmacophores.☆51Jul 6, 2023Updated 2 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆58Oct 31, 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.
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆94Jul 15, 2025Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated 11 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆283Jan 25, 2026Updated 3 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆62Sep 5, 2022Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆132Mar 16, 2023Updated 3 years 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.
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆232Apr 21, 2026Updated last week
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- CReM: chemically reasonable mutations framework☆267Mar 17, 2026Updated last month
- ☆97Aug 23, 2024Updated last year
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 7 months ago
- ☆101Feb 24, 2025Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 7 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.
- Dynamic pharmacophore modeling of molecular interactions☆43Apr 26, 2024Updated 2 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 6 months ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- ☆57Mar 14, 2024Updated 2 years ago
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Jan 26, 2022Updated 4 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Simple package for fast molecular similarity searches☆169Mar 11, 2026Updated last month
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- Structure-informed machine learning for kinase modeling☆62Updated this week
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆73Aug 23, 2022Updated 3 years ago
- ☆177Apr 22, 2022Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆96Aug 25, 2021Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Apr 8, 2026Updated 3 weeks ago