Analyse metabolic stability predictions using SHapley Additive exPlanations.
☆11Jul 26, 2023Updated 2 years ago
Alternatives and similar repositories for metstab-shap
Users that are interested in metstab-shap are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆10Apr 20, 2022Updated 4 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- The code for SCAGE.☆21Nov 30, 2025Updated 6 months ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 8 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- ☆24Mar 11, 2023Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Feb 9, 2022Updated 4 years ago
- ☆10Jul 30, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- ☆13Oct 9, 2024Updated last year
- ☆18Feb 2, 2026Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆11May 25, 2026Updated 3 weeks 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
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆28Nov 7, 2025Updated 7 months ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆17Updated this week
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- ☆28Oct 31, 2022Updated 3 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Open source code for DyScore☆20Jan 9, 2023Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- App for serotonergic targets☆12Jan 8, 2026Updated 5 months ago
- Kinase-focused fragment library☆69Jun 3, 2026Updated 2 weeks ago