ashiwoku / QSAR-modelLinks
This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, Beta-Secratese 1
☆11Updated 4 years ago
Alternatives and similar repositories for QSAR-model
Users that are interested in QSAR-model are comparing it to the libraries listed below
Sorting:
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- MD pharmacophores and virtual screening☆34Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆26Updated last month
- PyMOL Plugin for displaying polar contacts☆18Updated 6 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- Tools for molecular Docking☆27Updated 4 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆23Updated 2 months ago
- Educational Notes on Molecular Modeling☆12Updated 5 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 7 months ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆37Updated 3 years ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Docking Tutorial Using Autodock Vina version 1.2.3 (2021) and AutoDock-GPU Version 1.5.3☆29Updated last year
- Cloud-based Drug Binding Structure Prediction☆43Updated 2 weeks ago
- development repository for PyInteraph2☆22Updated 8 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆16Updated last year
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated last year
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- Workshops on Computational Biology organized by our lab☆10Updated last year
- Coloring molecules with explainable artificial intelligence☆16Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year