☆10May 17, 2021Updated 4 years ago
Alternatives and similar repositories for FEPrepare
Users that are interested in FEPrepare are comparing it to the libraries listed below
Sorting:
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 4 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 4 years ago
- ☆22Mar 11, 2023Updated 2 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 20, 2025Updated 11 months ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 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
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆14May 1, 2023Updated 2 years ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated 2 weeks ago
- ☆11Apr 22, 2024Updated last year
- ☆80Dec 18, 2024Updated last year
- ☆28Mar 16, 2023Updated 2 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- Input- hand-drawn image of molecule... Output- SMILES format molecule name☆16Apr 23, 2019Updated 6 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆28Nov 2, 2025Updated 4 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- A simple machine learning model for small-molecule target prediction in Python.☆28Jan 22, 2021Updated 5 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 6 months ago
- ☆13Sep 4, 2021Updated 4 years ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- The Supplementary data in the paper "A Survey and Systematic Assessment of Computational Methods for Drug Response Prediction"☆12Sep 27, 2019Updated 6 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 7 years ago
- 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