AlBi-HHU / myopic-mcesLinks
☆16Updated 3 weeks ago
Alternatives and similar repositories for myopic-mces
Users that are interested in myopic-mces are comparing it to the libraries listed below
Sorting:
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- ☆52Updated 7 months ago
- ☆28Updated 2 years ago
- Toolkit for large scale ADMET modelling☆21Updated this week
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated last week
- Fully automated high-throughput MD pipeline☆85Updated 3 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆21Updated 2 years ago
- ☆29Updated 2 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆98Updated 9 months ago
- cime public repository☆33Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 3 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆43Updated 2 weeks ago
- Open-source online virtual screening tools for large databases☆34Updated 2 weeks ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆42Updated last year
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- ☆35Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆55Updated last month