bm2-lab / X-MOLLinks
☆36Updated 4 years ago
Alternatives and similar repositories for X-MOL
Users that are interested in X-MOL are comparing it to the libraries listed below
Sorting:
- ☆17Updated 5 years ago
- Predicting Drug Protein Interaction using Quasi-Visual Question Answering System☆124Updated last year
- ☆51Updated 4 years ago
- Drug-target binding affinity prediction using representation learning, graph mining, and machine learning☆24Updated 3 years ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆81Updated 4 years ago
- Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…☆38Updated 3 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆78Updated last year
- ☆67Updated 5 years ago
- ☆31Updated 3 years ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆51Updated last year
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆49Updated 3 years ago
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆57Updated 2 years ago
- Code for "Protein Docking Model Evaluation by Graph Neural Networks"☆59Updated 2 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated last year
- a novel DTA predition method using graph neural network☆74Updated 2 years ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆32Updated 2 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- MSA-Regularized Protein Sequence Transformer toward Predicting Genome-Wide Chemical-Protein Interactions: Application to GPCRome Deorphan…☆11Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 2 years ago
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆104Updated 5 years ago
- ☆95Updated 3 months ago
- ☆60Updated 2 years ago
- InterpretableDTIP☆20Updated 7 years ago
- ☆10Updated 2 years ago
- ☆28Updated 3 years ago