☆10May 17, 2021Updated 5 years ago
Alternatives and similar repositories for FEPrepare
Users that are interested in FEPrepare are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 2 months ago
- ☆11Oct 1, 2021Updated 4 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- ☆73Apr 15, 2026Updated last month
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 3 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Nov 2, 2025Updated 7 months ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- ☆82Dec 18, 2024Updated last year
- ☆15Dec 29, 2022Updated 3 years ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 7 years ago
- 📊 Usage examples of dataviewer - https://github.com/jasrodis/dataviewer☆15Jul 31, 2018Updated 7 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆29Mar 16, 2023Updated 3 years ago
- ☆24Mar 11, 2023Updated 3 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆27Dec 31, 2021Updated 4 years ago
- Repository for the 2024 OpenFE industry benchmark efforts☆40Oct 3, 2025Updated 8 months ago
- LaTeX 入门 讲座资料☆10Sep 29, 2019Updated 6 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Peptide Virtual Screening Pipeline☆14Jul 3, 2019Updated 6 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated last month
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Updated this week
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- ☆23Aug 25, 2023Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- A bayesian retrosynthesis algorithm☆15Jun 1, 2026Updated last week
- A simple machine learning model for small-molecule target prediction in Python.☆28Jan 22, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Jun 1, 2026Updated last week
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago