abdulsalam-bande / KDeepView external linksLinks
Implementation of the Kdeep Paper
☆21Feb 18, 2021Updated 4 years ago
Alternatives and similar repositories for KDeep
Users that are interested in KDeep are comparing it to the libraries listed below
Sorting:
- ☆14Jul 16, 2020Updated 5 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
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Jun 21, 2023Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- ☆22Oct 11, 2021Updated 4 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
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 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
- Benchmarking active learning protocols for ligand binding affinity prediction☆13Feb 4, 2024Updated 2 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 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
- ☆27Oct 30, 2023Updated 2 years ago
- Endstate corrections from MM to QML potential☆14Feb 28, 2024Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 6 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Jun 18, 2025Updated 7 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆235Feb 5, 2026Updated last week
- 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…☆185Feb 7, 2022Updated 4 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Jan 3, 2026Updated last month
- ☆37Mar 21, 2021Updated 4 years ago
- The pytorch implementation of ClusterSCL (WWW2022).☆15Apr 20, 2023Updated 2 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆38May 3, 2024Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- Assessing the impact of mutations on antibody-antigen binding affinity☆18Dec 7, 2020Updated 5 years ago
- ☆19Jan 24, 2023Updated 3 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆20Apr 5, 2024Updated last year
- Deep Neural Virtual Screening (DENVIS)☆17Oct 3, 2022Updated 3 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 4 months ago
- a novel DTA predition method using graph neural network☆76Jul 12, 2023Updated 2 years ago
- DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences☆78Feb 14, 2022Updated 4 years ago
- Rigid body fitting of atomic strucures in cryo-electron microscopy density maps☆22Jan 28, 2026Updated 2 weeks ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Mar 2, 2024Updated last year
- ☆62Sep 18, 2025Updated 4 months ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Mar 24, 2023Updated 2 years ago
- ☆28Jan 9, 2024Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Dec 16, 2022Updated 3 years ago