Benchmark interpretation of QSAR models
☆14Aug 12, 2022Updated 3 years ago
Alternatives and similar repositories for ibenchmark
Users that are interested in ibenchmark are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Sep 4, 2021Updated 4 years ago
- ☆12Jul 3, 2021Updated 5 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- ☆14Jul 6, 2023Updated 3 years ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆36Feb 3, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- DNA Encoded Library Data Analysis toolkit for DEL data analysis☆10Jun 12, 2025Updated last year
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆24Apr 14, 2020Updated 6 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 2 months ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- ☆12May 24, 2026Updated 2 months ago
- ☆12Dec 10, 2020Updated 5 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A python package for chemical space visualization.☆155Jun 1, 2026Updated last month
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- ☆22Jan 5, 2025Updated last year
- ☆20Jan 31, 2021Updated 5 years ago
- Collection of scripts / notebooks to reliably select datasets☆31Jan 28, 2024Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆10Apr 22, 2019Updated 7 years ago
- This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and stru…☆26Aug 14, 2023Updated 2 years ago
- ☆37Mar 31, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆20Jan 31, 2023Updated 3 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 11 months ago
- ☆16May 11, 2016Updated 10 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 years ago
- Personal Notes☆23Mar 12, 2026Updated 4 months ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Feb 23, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆33Feb 7, 2026Updated 5 months ago
- A 450k tutorial in the form of an R package☆12Jul 5, 2016Updated 10 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- ☆33Jun 8, 2022Updated 4 years ago
- Mordred port in cpp☆56Feb 27, 2025Updated last year
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- pains filter using rdktit☆11Mar 17, 2015Updated 11 years ago