A universal structure-directed lead optimization
☆71Jan 30, 2026Updated last month
Alternatives and similar repositories for Delete
Users that are interested in Delete are comparing it to the libraries listed below
Sorting:
- When you face some problem in drug discovery, just delete☆12Aug 3, 2024Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago
- ☆41Mar 26, 2025Updated 11 months ago
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- benchmarking AI-powered docking methods from the perspective of virtual screening☆32Dec 26, 2024Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆73Nov 23, 2024Updated last year
- my own studied materials and scripts☆60Jan 20, 2026Updated last month
- Official implementation of SketchMol.☆32Feb 14, 2025Updated last year
- ☆11Aug 13, 2025Updated 6 months ago
- ☆13Oct 9, 2024Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- ☆12Oct 9, 2024Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆55Feb 25, 2026Updated last week
- Augmented Memory and Beam Enumeration implementation☆26Jun 9, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- ☆16Sep 15, 2025Updated 5 months ago
- ☆13May 15, 2024Updated last year
- A comprehensive benchmark on the performances of multiple protein backbone generative models.☆65Feb 2, 2026Updated last month
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆21May 22, 2025Updated 9 months ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated 11 months ago
- ☆29Sep 8, 2024Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Dec 16, 2025Updated 2 months ago
- ☆15Apr 14, 2023Updated 2 years ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆20Sep 28, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆149Oct 1, 2024Updated 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
- Uni-Dock: a GPU-accelerated molecular docking program☆279Dec 15, 2025Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- ☆55May 9, 2025Updated 9 months ago
- 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
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆26Feb 3, 2026Updated last month
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 11 months ago
- ☆21Feb 25, 2025Updated last year
- Official repo for paper "AlphaFold-Multimer accurately captures interactions and dynamics of intrinsically disordered protein regions"☆17Dec 8, 2024Updated last year
- ☆23Jan 17, 2026Updated last month
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆213Apr 15, 2025Updated 10 months ago