Implementation of the Kdeep Paper
☆21Feb 18, 2021Updated 5 years ago
Alternatives and similar repositories for KDeep
Users that are interested in KDeep are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Jul 16, 2020Updated 5 years ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Nov 26, 2022Updated 3 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Jun 21, 2023Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆18Nov 29, 2022Updated 3 years ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆27Oct 30, 2023Updated 2 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Mar 11, 2026Updated 2 weeks 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
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- This is the code for our paper Ligand Binding Prediction using Protein Structure Graphs and Residual Graph Attention Networks☆11Apr 29, 2022Updated 3 years ago
- ☆22Oct 11, 2021Updated 4 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆187Feb 7, 2022Updated 4 years ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- a novel DTA predition method using graph neural network☆76Jul 12, 2023Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆35Jun 18, 2025Updated 9 months ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆18Oct 21, 2025Updated 5 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 4 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated 2 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆37Mar 21, 2021Updated 5 years ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated 2 months ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 5 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆33Aug 9, 2021Updated 4 years ago
- Open-source protein-based pharmacophore modeling software☆37Feb 15, 2025Updated last year
- Deep Neural Virtual Screening (DENVIS)☆17Oct 3, 2022Updated 3 years ago
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆28Mar 19, 2026Updated last week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 7 months ago
- ☆28Jan 9, 2024Updated 2 years ago
- Benchmark set for relative free energy calculations.☆120May 22, 2024Updated last year
- ☆15Mar 4, 2019Updated 7 years ago
- Interface for AutoDock, molecule parameterization☆349Mar 21, 2026Updated last week
- ☆19Jan 24, 2023Updated 3 years ago