OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.
☆24Mar 2, 2024Updated 2 years ago
Alternatives and similar repositories for OnionNet-2
Users that are interested in OnionNet-2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆39Jun 10, 2023Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆21Jan 4, 2025Updated last year
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- ☆12Jul 31, 2020Updated 5 years ago
- ☆12Oct 9, 2024Updated last year
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Jun 21, 2023Updated 2 years ago
- Deep Neural Virtual Screening (DENVIS)☆17Oct 3, 2022Updated 3 years ago
- DyNoPy☆11Sep 5, 2024Updated last year
- ☆80Feb 26, 2024Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Mar 11, 2026Updated last week
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 5 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆12Jun 19, 2021Updated 4 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Jan 22, 2024Updated 2 years ago
- ☆29Aug 29, 2023Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- ☆15Jun 7, 2022Updated 3 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- ☆76Dec 20, 2023Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Mar 16, 2026Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- ☆32Mar 19, 2023Updated 3 years ago
- ☆18Nov 10, 2021Updated 4 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆39Dec 28, 2021Updated 4 years ago
- Code for peptide ligand design with machine learning models.☆31Dec 8, 2024Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆50Jul 12, 2023Updated 2 years ago
- From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction☆19Sep 25, 2024Updated last year