☆22Jan 5, 2025Updated last year
Alternatives and similar repositories for CardioTox
Users that are interested in CardioTox are comparing it to the libraries listed below
Sorting:
- ☆17Dec 21, 2022Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Workshops on Computational Biology organized by our lab☆10Mar 25, 2024Updated last year
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- ☆12Jul 3, 2021Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 5 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆13Sep 4, 2021Updated 4 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- A Deep Learning Framework for Allosteric Site Prediction☆15May 21, 2025Updated 9 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- ☆13May 15, 2024Updated last year
- BayeshERG Official Repository☆16May 30, 2025Updated 9 months ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- A tutorials suite for BioSimSpace.☆34Oct 22, 2025Updated 4 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 4 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- ☆35Mar 8, 2024Updated last year