pulimeng / DeepDrug3D
A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.
☆101Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for DeepDrug3D
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Updated last year
- ☆117Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- machine learning, molecular descriptor☆109Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆130Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆156Updated last year
- 3D pharmacophore signatures and fingerprints☆102Updated 6 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆107Updated last year
- Speed virtual screening by 50X☆88Updated last year
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆144Updated last month
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆77Updated 4 years ago
- Antibody-Antigen Docking and Affinity Benchmark☆66Updated 4 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆99Updated last month
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆86Updated last year
- Protein Ligand INteraction Dataset and Evaluation Resource☆167Updated this week
- a novel DTA predition method using graph neural network☆70Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 3 years ago
- Python3 translation of AutoDockTools☆101Updated 5 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆144Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆92Updated last week
- ☆34Updated 3 years ago
- ☆77Updated 8 months ago
- Python for chemoinformatics☆50Updated 5 years ago
- Diffusion model based protein-ligand flexible docking method☆92Updated 3 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆84Updated last month
- LillyMol Public Code☆92Updated 3 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆36Updated last year
- ☆85Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- ☆108Updated 6 years ago