☆33Mar 11, 2023Updated 3 years ago
Alternatives and similar repositories for MacFrag
Users that are interested in MacFrag are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- ☆13Jun 7, 2024Updated 2 years ago
- ☆17Sep 4, 2023Updated 2 years ago
- ☆22Sep 24, 2022Updated 3 years ago
- ☆24Jul 14, 2024Updated last year
- 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 deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data☆19Aug 8, 2023Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆37Aug 4, 2023Updated 2 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Molecule Optimization via Fragment-based Generative Models☆45Apr 4, 2023Updated 3 years ago
- ☆22Jan 5, 2025Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- 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
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 8 years ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆14Feb 11, 2026Updated 4 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.
- ☆26Dec 4, 2019Updated 6 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- ☆25Aug 12, 2025Updated 10 months ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆22Feb 11, 2025Updated last year
- Some ideas on methods for comparing classification models☆10May 17, 2020Updated 6 years ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆35Dec 26, 2024Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆17Mar 14, 2025Updated last year
- ☆42Jul 8, 2023Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 2 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 8 months ago
- ☆66Nov 28, 2023Updated 2 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)