MolecularAI / IcolosLinks
Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
☆55Updated 2 years ago
Alternatives and similar repositories for Icolos
Users that are interested in Icolos are comparing it to the libraries listed below
Sorting:
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Computational Chemistry Workflows☆54Updated 3 years ago
- Ligand bioactivity prediction☆58Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆46Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 6 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆34Updated last year
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- ☆17Updated last year
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆39Updated 3 weeks ago
- ☆55Updated 5 months ago
- ☆28Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- ☆49Updated 2 months ago
- ☆92Updated 5 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- ☆55Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆46Updated 3 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- Python for chemoinformatics☆51Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆25Updated 2 years ago