☆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
- 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.
- 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
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆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
- ☆26Aug 12, 2025Updated 10 months ago
- A Motif-Based PPI Searching Pipeline for PPI Mining and Protein Design☆21Feb 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☆36Dec 26, 2024Updated last year
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆18Mar 14, 2025Updated last year
- ☆42Jul 8, 2023Updated 2 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.
- 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 9 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)☆12Dec 1, 2025Updated 7 months ago
- ☆18Sep 30, 2025Updated 9 months ago
- 3D-CNN based water position prediction method☆11Nov 20, 2023Updated 2 years ago
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- 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.
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- ☆11May 25, 2026Updated last month
- App for serotonergic targets☆12Jan 8, 2026Updated 5 months ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆14Feb 20, 2023Updated 3 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 5 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago