pulimeng / DeepDrug3DLinks
A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.
☆105Updated 4 years ago
Alternatives and similar repositories for DeepDrug3D
Users that are interested in DeepDrug3D are comparing it to the libraries listed below
Sorting:
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆75Updated last year
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- ☆133Updated 3 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆71Updated 9 months ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 5 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆126Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- Speed virtual screening by 50X☆97Updated 2 years ago
- The MinHashed Atom Pair fingerprint of radius 2☆118Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆83Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆70Updated 2 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- ☆88Updated last year
- ☆98Updated 9 months ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆93Updated 2 years ago
- Kinase-focused fragment library☆67Updated 2 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Novel molecules from a reference shape!☆83Updated last year
- Molecular MHFP fingerprints for cheminformatics applications☆96Updated 2 years ago
- machine learning, molecular descriptor☆119Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆115Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 4 months ago
- Ligand Binding Site detection using Deep Learning☆110Updated 7 months ago
- A Python library for structural cheminformatics☆103Updated 3 weeks ago