Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
☆24Apr 14, 2020Updated 5 years ago
Alternatives and similar repositories for automated-qsar-framework
Users that are interested in automated-qsar-framework are comparing it to the libraries listed below
Sorting:
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Jan 15, 2017Updated 9 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- ☆10Apr 22, 2019Updated 6 years ago
- ☆65Oct 24, 2018Updated 7 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 7 months ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- ☆10May 17, 2021Updated 4 years ago
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 6 months ago
- ☆12Dec 10, 2020Updated 5 years ago
- Physico-chemical and biological property prediction for small molecules☆13May 3, 2022Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Peptide Virtual Screening Pipeline☆12Jul 3, 2019Updated 6 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 12 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- Repository of codes and data for Estrogen Receptor Alpha QSAR modeling☆18Mar 27, 2018Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- SMILES reading benchmark☆16Aug 17, 2018Updated 7 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆16Feb 20, 2021Updated 5 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- ☆17Dec 13, 2020Updated 5 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- Emap2sec is a computational tool to identify protein secondary structures☆16Jul 31, 2024Updated last year
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- ☆16May 11, 2016Updated 9 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- PepTools - An Immunoinformatics (Immunological Bioinformatics) R-package for working with peptide data☆19Feb 21, 2018Updated 8 years ago