ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)
☆20Feb 10, 2023Updated 3 years ago
Alternatives and similar repositories for ACGCN
Users that are interested in ACGCN are comparing it to the libraries listed below
Sorting:
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆25Dec 6, 2025Updated 3 months ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆26Nov 7, 2025Updated 4 months ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆207Feb 15, 2025Updated last year
- Alchemical mutation scoring map☆41Apr 7, 2022Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 27, 2022Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.☆61Feb 25, 2025Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆29Jul 28, 2023Updated 2 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆19Nov 28, 2023Updated 2 years ago
- ☆13Jul 11, 2023Updated 2 years ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated 11 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- A Molecular Benchmark for Disease and Target Based Machine Learning☆24Feb 9, 2022Updated 4 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆16Mar 14, 2025Updated last year
- ☆15Dec 4, 2023Updated 2 years ago
- BayeshERG Official Repository☆16May 30, 2025Updated 9 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Jan 8, 2023Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆33Mar 24, 2025Updated 11 months ago
- Δ-QML for medicinal chemistry☆108May 5, 2025Updated 10 months ago
- Few-shot machine learning for low-data drug discovery.☆19Jun 24, 2022Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years 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