ABC of chemoinformatics
☆20Aug 3, 2018Updated 7 years ago
Alternatives and similar repositories for ABChemoinformatics
Users that are interested in ABChemoinformatics are comparing it to the libraries listed below
Sorting:
- RNA Structural Bioinformatics Crash Course & Data Science in Python☆14Oct 19, 2022Updated 3 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- ☆12Mar 26, 2020Updated 5 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 7 months ago
- Perform probe-guided blind docking with FTMap and DOCK6☆10Apr 25, 2023Updated 2 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 4 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- ☆17Dec 13, 2020Updated 5 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Oct 15, 2021Updated 4 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 5 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Ligand-Receptor docking with AutoDock Vina☆12Mar 21, 2024Updated 2 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Mar 13, 2026Updated last week
- ☆37Mar 21, 2021Updated 5 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 5 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Nov 27, 2025Updated 3 months ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- A bash script for an automated Rosetta Abinitio folding simulation on an HPC☆11Aug 29, 2020Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 9 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 8 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago