DiffDock implementation that adds support for HPC execution using Slurm and Singularity
☆26May 22, 2025Updated 10 months ago
Alternatives and similar repositories for DiffDockHPC
Users that are interested in DiffDockHPC are comparing it to the libraries listed below
Sorting:
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Mar 4, 2026Updated 2 weeks ago
- Official Implementation of CompassDock☆21Feb 13, 2026Updated last month
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- ☆22Aug 25, 2023Updated 2 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆115Feb 9, 2026Updated last month
- App for serotonergic targets☆12Jan 8, 2026Updated 2 months ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated last month
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated last week
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆26Dec 5, 2025Updated 3 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆114Dec 5, 2025Updated 3 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- ☆39Jun 24, 2024Updated last year
- Public version for DistPepFold☆10Jul 17, 2025Updated 8 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Oct 15, 2021Updated 4 years ago
- ☆13Oct 9, 2024Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆50Mar 11, 2024Updated 2 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆60Updated this week
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- ☆21Oct 2, 2024Updated last year
- ☆32Mar 19, 2023Updated 3 years ago
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆19Sep 25, 2024Updated last year
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 2 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆25Mar 11, 2022Updated 4 years ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 8 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Mar 4, 2026Updated 2 weeks ago