Python based scripts for D3R grand challenge 2 analysis
☆16Apr 25, 2017Updated 8 years ago
Alternatives and similar repositories for D3R_grandchallenge_evaluator
Users that are interested in D3R_grandchallenge_evaluator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Jun 24, 2023Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 7 months ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Code for the MSB publication: Exploring amino acid functions and positional subtypes in a deep mutational landscape☆10Jun 11, 2022Updated 3 years ago
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 11 years ago
- Protocols for running MD simulations in Gromacs☆10Jun 18, 2024Updated last year
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 7 months ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 7 months ago
- ☆14Jul 7, 2025Updated 8 months ago
- Constant pH simulation with OpenMM☆19Mar 10, 2026Updated 2 weeks ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 7 years ago
- ☆13Apr 11, 2018Updated 7 years ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- gromacs(Protein-Ligand Complex)☆11Sep 20, 2022Updated 3 years ago
- Copernicus☆18Oct 27, 2017Updated 8 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- PCA and normal mode analysis of proteins☆20May 16, 2024Updated last year
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Sep 17, 2025Updated 6 months ago
- ☆12Jul 22, 2025Updated 8 months ago
- Datagrok repository for ADMET property evaluation☆29Feb 21, 2025Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆75Jun 12, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- ☆28Aug 20, 2022Updated 3 years ago
- a Python program for running QM/MM simulations using Q-Chem and OpenMM☆16Apr 24, 2022Updated 3 years ago
- ☆31Mar 11, 2026Updated 2 weeks ago
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 4 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- Automatic Mutual Information Noise Omission☆16Oct 8, 2024Updated last year
- ☆16Jan 13, 2026Updated 2 months ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Jan 2, 2018Updated 8 years ago
- Ames IA Housing data from De Cock (2011)☆15Jan 21, 2023Updated 3 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 7 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆344Mar 21, 2026Updated last week
- This repository contains the code for the work on protein-ligand interaction with GNNs and XAI☆36Jan 3, 2024Updated 2 years ago
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆16Jan 27, 2025Updated last year