drugdata / D3R_grandchallenge_evaluatorView external linksLinks
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
Sorting:
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 3 years ago
- ☆10Jun 24, 2023Updated 2 years ago
- Protocols for running MD simulations in Gromacs☆10Jun 18, 2024Updated last year
- ☆11Jan 21, 2019Updated 7 years ago
- ☆13Apr 11, 2018Updated 7 years ago
- Code for the MSB publication: Exploring amino acid functions and positional subtypes in a deep mutational landscape☆10Jun 11, 2022Updated 3 years ago
- ☆14Jul 7, 2025Updated 7 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 6 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 6 months ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 7 years ago
- gromacs(Protein-Ligand Complex)☆11Sep 20, 2022Updated 3 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 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
- Ames IA Housing data from De Cock (2011)☆15Jan 21, 2023Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- A collection of molecular modelling tools for UCSF Chimera☆17Mar 26, 2019Updated 6 years ago
- PCA and normal mode analysis of proteins☆20May 16, 2024Updated last year
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- Flexible Artificial Intelligence Docking☆17Aug 27, 2025Updated 5 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- Copernicus☆18Oct 27, 2017Updated 8 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Oct 31, 2019Updated 6 years ago
- Datagrok repository for ADMET property evaluation☆28Feb 21, 2025Updated 11 months ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Jan 2, 2018Updated 8 years ago
- Personal Notes☆23Jul 12, 2025Updated 7 months ago
- ☆31Jan 26, 2026Updated 3 weeks ago
- Fast Low-Rank Matrix Learning with Nonconvex Regularization. Matlab Code☆22Jun 11, 2019Updated 6 years ago
- hyb: a bioinformatics pipeline for the analysis of CLASH (crosslinking, ligation and sequencing of hybrids) data☆13Jul 12, 2024Updated last year
- Remove effects of truncated side-products from read count data of a DNA-encoded library.☆28May 4, 2020Updated 5 years ago
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆30Sep 17, 2025Updated 4 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- An antibody-specific language model focusing on NGL prediction☆36Aug 22, 2024Updated last year
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 6 months ago
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 3 months ago
- Bayesian Logistic Regression with Hyper-LASSO priors☆10Dec 14, 2025Updated 2 months ago
- Sparse estimation of large time series models☆32Aug 21, 2023Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- ☆28Aug 20, 2022Updated 3 years ago
- volume calculation and segmentation☆36May 20, 2024Updated last year