hnlab / can-ai-doView external linksLinks
Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets
☆12Feb 21, 2021Updated 4 years ago
Alternatives and similar repositories for can-ai-do
Users that are interested in can-ai-do are comparing it to the libraries listed below
Sorting:
- Active learning☆28Dec 17, 2020Updated 5 years ago
- A Molecular cluster tools built on RDKit☆11Dec 22, 2016Updated 9 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- ☆13May 15, 2024Updated last year
- ☆13Aug 30, 2021Updated 4 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆17Feb 27, 2018Updated 7 years ago
- ☆37Mar 21, 2021Updated 4 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆21Jun 2, 2023Updated 2 years ago
- ☆39Jun 10, 2023Updated 2 years ago
- ☆22Jan 5, 2025Updated last year
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 4 months ago
- Python 3 implementation of Jinbo Xu's paper "Distance-based protein folding powered by deep learning", PNAS August 20, 2019 116 (34)☆20Aug 2, 2022Updated 3 years ago
- An introduction to machine learning for chemical property prediction☆21Dec 28, 2018Updated 7 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- CapsNet for Protein Post-translational Modification site prediction.☆25Nov 20, 2019Updated 6 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Jul 11, 2023Updated 2 years ago
- ☆22Oct 11, 2021Updated 4 years ago
- A collection of useful tutorials for Protein Science☆109Jun 29, 2015Updated 10 years ago
- This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.☆28Oct 1, 2020Updated 5 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- A collection of Python modules equivalent to R ReQTL Toolkit aims to identify the association between expressed SNVs with their gene expr…☆10Jan 20, 2022Updated 4 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 7 years ago
- BAPA preprocessing scripts and model☆25Jul 22, 2021Updated 4 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- Bi-Level Graph Neural Networks for Drug-Drug Interaction Prediction. ICML 2020 Graph Representation Learning and Beyond (GRL+) Workshop☆30Oct 6, 2020Updated 5 years ago
- Autoencoder network for learning a continuous representation of molecular structures.☆28Nov 20, 2016Updated 9 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Jan 28, 2024Updated 2 years ago
- Web Platform made with Python and NextJS for automating GROMACS simulations☆36Feb 1, 2026Updated 2 weeks ago
- ☆28Aug 20, 2022Updated 3 years ago
- ☆76Sep 19, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Web scraper for UniProt and iPTMnet database☆10Jul 12, 2018Updated 7 years ago
- Metal Activity Heuristic of Metalloprotein and Enzymatic Sites (MAHOMES) - Predicts if a protein bound metal ion is enzymatic or non-enzy…☆11Apr 19, 2022Updated 3 years ago
- ☆35Mar 8, 2024Updated last year
- ☆34Feb 28, 2022Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆77Feb 6, 2019Updated 7 years ago
- ☆81Oct 20, 2023Updated 2 years ago