pulimeng / DeepDrug3DLinks
A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.
☆104Updated 4 years ago
Alternatives and similar repositories for DeepDrug3D
Users that are interested in DeepDrug3D are comparing it to the libraries listed below
Sorting:
- ☆127Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- ☆122Updated 6 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆165Updated 2 years ago
- Ligand Binding Site detection using Deep Learning☆107Updated 2 months ago
- Fusion models for Atomic and molecular STructures (FAST)☆91Updated 2 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆89Updated 2 years ago
- This is a machine-learning based protein-ligand scoring function.☆51Updated 4 years ago
- machine learning, molecular descriptor☆116Updated 2 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- LillyMol Public Code☆105Updated 11 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago
- Novel molecules from a reference shape!☆84Updated last year
- Calculation of interatomic interactions in molecular structures☆75Updated 3 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 9 months ago
- ☆92Updated 4 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- Simple package for fast molecular similarity searches☆137Updated 2 months ago
- ☆38Updated 4 years ago
- ☆46Updated 2 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆63Updated last year