☆12Apr 4, 2025Updated 11 months ago
Alternatives and similar repositories for DEL-ML-Refactor
Users that are interested in DEL-ML-Refactor are comparing it to the libraries listed below
Sorting:
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆20Jul 3, 2024Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆21Apr 21, 2024Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 4 months ago
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated 3 weeks ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- ☆16Dec 2, 2025Updated 3 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 3 weeks ago
- ☆12Jul 5, 2024Updated last year
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Jan 23, 2025Updated last year
- ☆12Jun 14, 2022Updated 3 years ago
- ☆13Jul 7, 2024Updated last year
- Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz☆16Jun 14, 2024Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 7 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Bi-Encoder approach for large-scale protein-peptide binding search☆12Jun 14, 2024Updated last year
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Apr 22, 2021Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆13May 15, 2024Updated last year
- Ligand binding site prediction and virtual screening☆12Oct 26, 2018Updated 7 years ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆16Jan 30, 2026Updated last month
- GTM (Generative Topographic Mapping)☆16Jul 15, 2019Updated 6 years ago
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 2 years ago
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 3 years ago
- BitBIRCH clustering algorithm☆121Oct 21, 2025Updated 4 months ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- A fragment-based molecular assembly toolkit☆43Dec 4, 2025Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- ☆15Apr 14, 2023Updated 2 years ago
- Clusters protein chains based on CA distance difference☆16Feb 4, 2025Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆90Jan 29, 2026Updated last month
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- ☆31Jan 12, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year